Mrv1572004161621542D          

 19 18  0  0  0  0            999 V2000
   -0.8335    0.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5480   -2.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8335    3.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5954    3.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3099   -0.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3099    0.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1191   -0.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1191    1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1191    0.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5954   -1.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5954    0.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1191   -2.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8335   -1.9479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5954    1.3521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1191    2.5896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1191   -3.1854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5954   -1.9479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3134    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8335    1.3521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  9  1  1  0  0  0  0
  9  7  2  0  0  0  0
 10  5  2  0  0  0  0
 10  7  1  0  0  0  0
 11  6  2  0  0  0  0
 11  9  1  0  0  0  0
 13  2  1  4  0  0  0
 13 12  2  0  0  0  0
 14  8  2  0  0  0  0
 14 11  1  0  0  0  0
 15  3  1  0  0  0  0
 15  4  1  0  0  0  0
 15  8  1  0  0  0  0
 16 12  1  0  0  0  0
 17 10  1  0  0  0  0
 17 12  1  0  0  0  0
 19  8  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM000832

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.[H]\C(=N/C1=CC=C(OC(O)=NC)C=C1C)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C12H17N3O2.ClH/c1-9-7-10(17-12(16)13-2)5-6-11(9)14-8-15(3)4;/h5-8H,1-4H3,(H,13,16);1H/b14-8+;

> <INCHI_KEY>
SDIUYIZASVDZKT-XHIXCECLSA-N

> <FORMULA>
C12H18ClN3O2

> <MOLECULAR_WEIGHT>
271.75

> <EXACT_MASS>
271.1087545

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
25.9013719307535

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{4-[(E)-[(dimethylamino)methylidene]amino]-3-methylphenoxy}-N-methylmethanimidic acid hydrochloride

> <ALOGPS_LOGP>
1.75

> <JCHEM_LOGP>
1.3970206039097532

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.308210126051525

> <JCHEM_PKA_STRONGEST_BASIC>
9.979474716875059

> <JCHEM_POLAR_SURFACE_AREA>
57.42

> <JCHEM_REFRACTIVITY>
69.1811

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.71e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-4-[(E)-[(dimethylamino)methylidene]amino]-3-methylphenoxy-N-methylmethanimidic acid hydrochloride

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0972

> <NAME>
Formparanate

> <CAS>
17702-57-7

> <SYNONYMS>
Formparanate hydrochloride; Formparanic acid

> <TYPES>
Organic Compound; Pesticide; Amine; Ester; Carbamate; Synthetic Compound

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