Mrv1572004161621542D          

 17 17  0  0  0  0            999 V2000
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   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
    0.0000   -0.0000    0.0000 C   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   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  9  5  1  0  0  0  0
  9  7  2  0  0  0  0
 10  6  2  0  0  0  0
 10  7  1  0  0  0  0
 12  1  1  4  0  0  0
 12 11  2  0  0  0  0
 13  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14  2  1  0  0  0  0
 14  3  1  0  0  0  0
 14  8  1  0  0  0  0
 15 11  1  0  0  0  0
 16 10  1  0  0  0  0
 16 11  1  0  0  0  0
 17  8  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM000830

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H15N3O2/c1-12-11(15)16-10-6-4-5-9(7-10)13-8-14(2)3/h4-8H,1-3H3,(H,12,15)/b13-8+

> <INCHI_KEY>
RMFNNCGOSPBBAD-MDWZMJQESA-N

> <FORMULA>
C11H15N3O2

> <MOLECULAR_WEIGHT>
221.26

> <EXACT_MASS>
221.116426735

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
23.66463166683033

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.18

> <JCHEM_LOGP>
0.8820175966360356

> <ALOGPS_LOGS>
-2.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6653399897082446

> <JCHEM_PKA_STRONGEST_BASIC>
9.086572289951445

> <JCHEM_POLAR_SURFACE_AREA>
57.42

> <JCHEM_REFRACTIVITY>
64.1399

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.96e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0970

> <NAME>
Formetanate

> <CAS>
22259-30-9

> <SYNONYMS>
3-Dimethylaminomethyleneaminophenyl methylcarbamate; 3-[(Dimethylamino)methylenimino]phenyl N-methylcarbamate; 3-{[(dimethylamino)methylidene]amino}phenyl methylcarbamate; Caswell No. 465A; Dicarzol; Formetanat; Formetanic acid; M-(((dimethylamino)methylene)amino)phenyl methylcarbamate; M-[[(dimethylamino)methylene]amino]phenyl methylcarbamate

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

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