Mrv0541 02241204322D          

  9  8  0  0  0  0            999 V2000
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -0.7145    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  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D0973

> <DATABASE_NAME>
t3db

> <SMILES>
CCOP(O)(=O)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H8NO4P/c1-2-8-9(6,7)3(4)5/h2H2,1H3,(H2,4,5)(H,6,7)

> <INCHI_KEY>
UCHDFLNGIZUADY-UHFFFAOYSA-N

> <FORMULA>
C3H8NO4P

> <MOLECULAR_WEIGHT>
153.0737

> <EXACT_MASS>
153.019094261

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
12.17858109927999

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
carbamoyl(ethoxy)phosphinic acid

> <ALOGPS_LOGP>
-1.02

> <JCHEM_LOGP>
-0.7275305106666665

> <ALOGPS_LOGS>
-0.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.629611999642052

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2531417553380915

> <JCHEM_PKA_STRONGEST_BASIC>
-6.553379375416256

> <JCHEM_POLAR_SURFACE_AREA>
89.62

> <JCHEM_REFRACTIVITY>
30.126200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.18e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fosamine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0973

> <NAME>
Fosamine

> <CAS>
59682-52-9

> <SYNONYMS>
Ethyl carbamoylphosphonic acid; Ethyl hydrogen carbamoylphosphonate; Monoethyl (aminocarbonyl)phosphonate; Phosphonic acid, (aminocarbonyl)-, monoethyl ester

> <TYPES>
Organic Compound; Amine; Organophosphate; Ester; Carbamate; Herbicide; Synthetic Compound

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