Mrv1909 03032022592D          

 11 11  0  0  0  0            999 V2000
   -0.3572    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  8  2  1  0  0  0  0
  3  2  2  0  0  0  0
  9  3  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  2  0  0  0  0
 10  5  1  0  0  0  0
  6  5  1  0  0  0  0
  6  4  2  0  0  0  0
 10  7  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11268

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]C(=O)C1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H

> <INCHI_KEY>
IBGBGRVKPALMCQ-UHFFFAOYSA-N

> <FORMULA>
C7H6O3

> <MOLECULAR_WEIGHT>
138.1207

> <EXACT_MASS>
138.031694058

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.2575622783824517

> <JCHEM_AVERAGE_POLARIZABILITY>
12.865164462048813

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4-dihydroxybenzaldehyde

> <ALOGPS_LOGP>
0.89

> <JCHEM_LOGP>
1.0786175173333334

> <ALOGPS_LOGS>
-0.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.884399904920077

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.459808177531965

> <JCHEM_PKA_STRONGEST_BASIC>
-6.3251866246434325

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
36.6038

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.43e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-2-(hydroxymethyl)-1-methylindole-3-carboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11268

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Protocatechualdehyde

> <SYNONYMS>
3,4-dihydroxybenzaldehyde; Protocatechuic aldehyde; Rancinamycin IV

> <PRODUCTS>
O Hui White Extreme Cellight

$$$$