Mrv0541 02231219522D          

 10 10  0  0  0  0            999 V2000
   14.4660  -10.1804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3240  -11.8304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1806   -8.9430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8951   -9.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1806  -10.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6095  -11.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8951  -10.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6095  -10.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1806  -11.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8951  -11.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  2  0  0  0  0
  4  7  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB006202

> <DATABASE_NAME>
M2MDB

> <SMILES>
OC1=CC(C=O)=C(O)C=C1

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

> <INCHI_KEY>
CLFRCXCBWIQVRN-UHFFFAOYSA-N

> <FORMULA>
C7H6O3

> <MOLECULAR_WEIGHT>
138.1207

> <EXACT_MASS>
138.031694058

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
12.838369099750986

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,5-dihydroxybenzaldehyde

> <ALOGPS_LOGP>
1.02

> <JCHEM_LOGP>
1.7286175173333331

> <ALOGPS_LOGS>
-0.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.78625756365329

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.762911963628909

> <JCHEM_PKA_STRONGEST_BASIC>
-5.914121113442431

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
36.60380000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,5-dihydroxybenzaldehyde

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB24085

> <GENERIC_NAME>
Gentisate aldehyde

$$$$