Mrv1572004221603042D          

 12 11  0  0  0  0            999 V2000
    0.7794   -0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6495   -0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7794    0.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6495    0.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0650   -0.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0650    1.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0650   -1.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6495    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0650    1.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7794   -1.8750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6495   -1.8750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7830    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  1  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  9  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 11  7  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM016326

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.NNC1=CC=C(C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H8N2O2.ClH/c8-9-6-3-1-5(2-4-6)7(10)11;/h1-4,9H,8H2,(H,10,11);1H

> <INCHI_KEY>
XHLQMKQBCHYRLC-UHFFFAOYSA-N

> <FORMULA>
C7H9ClN2O2

> <MOLECULAR_WEIGHT>
188.61

> <EXACT_MASS>
188.0352552

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
14.956673554079106

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydrazinylbenzoic acid hydrochloride

> <ALOGPS_LOGP>
0.39

> <JCHEM_LOGP>
0.17527670293395448

> <ALOGPS_LOGS>
-1.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.14375548346523

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.344137000227539

> <JCHEM_PKA_STRONGEST_BASIC>
5.269465594882512

> <JCHEM_POLAR_SURFACE_AREA>
75.35

> <JCHEM_REFRACTIVITY>
43.020900000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.56e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydrazinylbenzoic acid hydrochloride

> <JCHEM_VEBER_RULE>
0

> <NAME>
4-Hydrazinobenzoic acid hydrochloride

> <CAS>
24589-77-3

$$$$