Mrv0541 02241205452D          

 19 19  0  0  0  0            999 V2000
   -3.2547   -1.0132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8422   -0.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0172   -0.2987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6047    0.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0172    1.1302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7797    0.4157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3672   -0.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7797   -1.0132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3672    1.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7028    1.8839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5098    2.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7647    2.8400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0897    2.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1759    3.2564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6248    2.0234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3785    2.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4647    3.1795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4533    1.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0053    0.6034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D3626

> <DATABASE_NAME>
t3db

> <SMILES>
OCNC(=O)N(CO)C1N(CO)C(=O)N(CO)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H14N4O7/c13-1-9-7(18)10(2-14)5-6(17)12(4-16)8(19)11(5)3-15/h5,13-16H,1-4H2,(H,9,18)

> <INCHI_KEY>
SOROIESOUPGGFO-UHFFFAOYSA-N

> <FORMULA>
C8H14N4O7

> <MOLECULAR_WEIGHT>
278.2194

> <EXACT_MASS>
278.086248822

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
24.27600903517116

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[1,3-bis(hydroxymethyl)-2,5-dioxoimidazolidin-4-yl]-1,3-bis(hydroxymethyl)urea

> <ALOGPS_LOGP>
-2.20

> <JCHEM_LOGP>
-3.785840897999999

> <ALOGPS_LOGS>
-0.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.377416619103911

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.686593767913564

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0145888789064568

> <JCHEM_POLAR_SURFACE_AREA>
153.88

> <JCHEM_REFRACTIVITY>
56.01649999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.91e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diazolidinyl urea

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3626

> <NAME>
Diazolidinyl urea

> <CAS>
78491-02-8

> <SYNONYMS>
Diazolidinylurea; Germall 11; Germall II; Imidazolidinyl urea 11; N-(1,3-Bis(hydroxymethyl)-2,5-dioxo-4-imidazolidinyl)-N,n'-bis(hydroxymethyl) urea

> <TYPES>
Organic Compound; Amine; Amide; Cosmetic Toxin; Household Toxin; Synthetic Compound

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