Mrv0541 02231219522D          

 12 13  0  0  0  0            999 V2000
   13.0363  -10.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0363  -10.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7508  -11.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4653  -10.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4653  -10.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7508   -9.7212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1797  -11.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8942  -10.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8942  -10.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1797   -9.7212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7508  -12.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6087  -11.3712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  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
 10  5  1  0  0  0  0
  3 11  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0004077

> <DATABASE_NAME>
bmdb

> <SMILES>
OC1=CC2=C(O)C=CN=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H7NO2/c11-6-1-2-8-7(5-6)9(12)3-4-10-8/h1-5,11H,(H,10,12)

> <INCHI_KEY>
XFALURCRIGINGT-UHFFFAOYSA-N

> <FORMULA>
C9H7NO2

> <MOLECULAR_WEIGHT>
161.1574

> <EXACT_MASS>
161.047678473

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
15.802360004009294

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
quinoline-4,6-diol

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
1.5237698280000003

> <ALOGPS_LOGS>
-1.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.752738042109634

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.510163396199507

> <JCHEM_PKA_STRONGEST_BASIC>
2.8369265667790615

> <JCHEM_POLAR_SURFACE_AREA>
53.35000000000001

> <JCHEM_REFRACTIVITY>
43.94109999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.96e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,6-dihydroxyquinoline

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0004077

> <GENERIC_NAME>
4,6-Dihydroxyquinoline

> <SYNONYMS>
4,6-Quinolinediol; Quinoline-4,6-diol

$$$$