Mrv1652303102016502D          

 12 12  0  0  0  0            999 V2000
   14.0757   -9.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4883   -8.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0757   -8.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2509   -8.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8384   -8.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2509   -9.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0134   -8.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6010   -8.0096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6010   -9.4385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8384   -7.2949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8383  -10.1531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4884  -10.1531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 11  6  1  0  0  0  0
 12  1  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0096027

> <DATABASE_NAME>
bmdb

> <SMILES>
NC1=CC=C(O)C(C(O)=O)=C1N

> <INCHI_IDENTIFIER>
InChI=1S/C7H8N2O3/c8-3-1-2-4(10)5(6(3)9)7(11)12/h1-2,10H,8-9H2,(H,11,12)

> <INCHI_KEY>
CGKSFNAGRBJNJO-UHFFFAOYSA-N

> <FORMULA>
C7H8N2O3

> <MOLECULAR_WEIGHT>
168.15

> <EXACT_MASS>
168.053492132

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
15.520747333485966

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,3-diamino-6-hydroxybenzoic acid

> <ALOGPS_LOGP>
0.09

> <JCHEM_LOGP>
-0.3032975027720011

> <ALOGPS_LOGS>
-1.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.88730420319919

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.835940852877416

> <JCHEM_PKA_STRONGEST_BASIC>
5.716782931291367

> <JCHEM_POLAR_SURFACE_AREA>
109.57

> <JCHEM_REFRACTIVITY>
44.69590000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.67e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-diamino-6-hydroxybenzoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096027

> <GENERIC_NAME>
2,3-Diaminosalicylic acid

$$$$