Mrv0541 04251301052D          

 15 15  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3908

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)NC1=NC(NC(C)C)=NC(Cl)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C9H16ClN5/c1-5(2)11-8-13-7(10)14-9(15-8)12-6(3)4/h5-6H,1-4H3,(H2,11,12,13,14,15)

> <INCHI_KEY>
WJNRPILHGGKWCK-UHFFFAOYSA-N

> <FORMULA>
C9H16ClN5

> <MOLECULAR_WEIGHT>
229.71

> <EXACT_MASS>
229.109423244

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
24.312077963261277

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-chloro-N2,N4-bis(propan-2-yl)-1,3,5-triazine-2,4-diamine

> <ALOGPS_LOGP>
2.94

> <JCHEM_LOGP>
2.614176619666667

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.521988819714625

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.312828724175748

> <JCHEM_PKA_STRONGEST_BASIC>
3.1727711112606927

> <JCHEM_POLAR_SURFACE_AREA>
62.730000000000004

> <JCHEM_REFRACTIVITY>
66.6346

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propazine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3908

> <NAME>
Propazine

> <CAS>
139-40-2

> <SYNONYMS>
2,4-Bis(isopropylamino)-6-chloro-S-triazine; 2-Chloro-4,6-bis(isopropylamino)-1,3,5-triazine; 2-chloro-4,6-Bis(isopropylamino)-S-triazine; 6-chloro-N,N'-(1-methylethyl)-[1,3,5]triazine-2,4-diamine; 6-chloro-N,N'-bis(1-methylethyl)-1,3,5-triazine-2,4-diamine; 6-chloro-N,N'-diisopropyl-1,3,5-triazine-2,4-diamine; 6-chloro-N,N'-diisopropyl-1,3,5-triazine-2,4-diyldiamine; Prozinex

> <TYPES>
Organic Compound; Organochloride; Pesticide; Amine; Herbicide; Synthetic Compound

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