Mrv0541 02241220072D
11 11 0 0 0 0 999 V2000
-0.7308 1.3876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7308 0.5626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4453 0.1501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4453 -0.6749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7308 -1.0874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0164 -0.6749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6981 -1.0874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0164 0.1501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6981 0.5626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4126 0.1501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6981 1.3876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 8 1 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
6 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
M END
> <DATABASE_ID>
FDB000834
> <DATABASE_NAME>
foodb
> <SMILES>
CC(=O)C1=C(O)C=CC=C1O
> <INCHI_IDENTIFIER>
InChI=1S/C8H8O3/c1-5(9)8-6(10)3-2-4-7(8)11/h2-4,10-11H,1H3
> <INCHI_KEY>
YPTJKHVBDCRKNF-UHFFFAOYSA-N
> <FORMULA>
C8H8O3
> <MOLECULAR_WEIGHT>
152.1473
> <EXACT_MASS>
152.047344122
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
14.721937801602675
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1-(2,6-dihydroxyphenyl)ethan-1-one
> <ALOGPS_LOGP>
1.26
> <JCHEM_LOGP>
2.2237626913333335
> <ALOGPS_LOGS>
-1.24
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.301898459303798
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.981913619263095
> <JCHEM_PKA_STRONGEST_BASIC>
-3.8945379148750563
> <JCHEM_POLAR_SURFACE_AREA>
57.53
> <JCHEM_REFRACTIVITY>
40.422599999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
8.84e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1-(2,6-dihydroxyphenyl)ethanone
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB000834
> <GENERIC_NAME>
2',6'-Dihydroxyacetophenone
$$$$