Mrv0541 02241215022D
11 11 0 0 0 0 999 V2000
-1.0309 -0.7009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4434 0.0416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0309 0.7009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2059 0.7009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2059 0.0416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2059 -0.7009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2683 0.0416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4434 -0.7009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0309 0.0416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4434 0.7009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2683 0.7009 0.0000 O 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
2 7 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
5 9 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
M END
> <DATABASE_ID>
FDB000831
> <DATABASE_NAME>
foodb
> <SMILES>
OCC(=O)C1=CC=C(O)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C8H8O3/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,9-10H,5H2
> <INCHI_KEY>
KLAKIAVEMQMVBT-UHFFFAOYSA-N
> <FORMULA>
C8H8O3
> <MOLECULAR_WEIGHT>
152.1473
> <EXACT_MASS>
152.047344122
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
14.937260745859952
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-hydroxy-1-(4-hydroxyphenyl)ethan-1-one
> <ALOGPS_LOGP>
0.65
> <JCHEM_LOGP>
0.41007996699999993
> <ALOGPS_LOGS>
-1.13
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.88483933345847
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.692871526658975
> <JCHEM_PKA_STRONGEST_BASIC>
-3.3147246180318426
> <JCHEM_POLAR_SURFACE_AREA>
57.53
> <JCHEM_REFRACTIVITY>
40.143899999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.13e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2,4-dihydroxyacetophenone
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB000831
> <GENERIC_NAME>
2,4'-Dihydroxyacetophenone
$$$$