Mrv0541 02241205012D          

 18 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    8.6695   -0.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9551   -1.3346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2406   -0.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2406   -0.0971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5261   -1.3346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8116   -0.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0972   -1.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3827   -0.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3827   -0.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6682    0.3154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6682    1.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9538    1.5529    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.2393    1.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9538    2.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0972    0.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0972    1.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8116   -0.0971    0.0000 C   0  0  0  0  0  0  0  0  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  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11 10  1  4  0  0  0
 11 12  2  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
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
  7 18  1  0  0  0  0
M  CHG  2   1  -1  13   1
M  END
> <DATABASE_ID>
T3D0972

> <DATABASE_NAME>
t3db

> <SMILES>
[Cl-].CNC(=O)OC1=CC=C(N=C[NH+](C)C)C(C)=C1

> <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

> <INCHI_KEY>
SDIUYIZASVDZKT-UHFFFAOYSA-N

> <FORMULA>
C12H18ClN3O2

> <MOLECULAR_WEIGHT>
271.743

> <EXACT_MASS>
271.108754542

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
26.4409866411145

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dimethyl[({2-methyl-4-[(methylcarbamoyl)oxy]phenyl}imino)methyl]azanium chloride

> <ALOGPS_LOGP>
-1.43

> <JCHEM_LOGP>
1.5903365589999998

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.771998545335915

> <JCHEM_PKA_STRONGEST_BASIC>
9.589760564309048

> <JCHEM_POLAR_SURFACE_AREA>
55.129999999999995

> <JCHEM_REFRACTIVITY>
79.6763

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dimethyl[({2-methyl-4-[(methylcarbamoyl)oxy]phenyl}imino)methyl]azanium chloride

> <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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