Mrv1652309042000302D
10 10 0 0 0 0 999 V2000
1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 0 0 0 0
4 2 2 0 0 0 0
6 5 1 0 0 0 0
7 1 2 0 0 0 0
7 2 1 0 0 0 0
7 5 1 0 0 0 0
8 3 2 0 0 0 0
8 4 1 0 0 0 0
9 6 2 0 0 0 0
10 8 1 0 0 0 0
M END
> <DATABASE_ID>
FDB023224
> <DATABASE_NAME>
foodb
> <SMILES>
OC1=CC=C(CC=O)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C8H8O2/c9-6-5-7-1-3-8(10)4-2-7/h1-4,6,10H,5H2
> <INCHI_KEY>
IPRPPFIAVHPVJH-UHFFFAOYSA-N
> <FORMULA>
C8H8O2
> <MOLECULAR_WEIGHT>
136.1479
> <EXACT_MASS>
136.0524295
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
18
> <JCHEM_AVERAGE_POLARIZABILITY>
13.867420792297285
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-(4-hydroxyphenyl)acetaldehyde
> <ALOGPS_LOGP>
1.59
> <JCHEM_LOGP>
1.1488125313333333
> <ALOGPS_LOGS>
-1.36
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
15.740035558358176
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.498768628678677
> <JCHEM_PKA_STRONGEST_BASIC>
-5.958495345707978
> <JCHEM_POLAR_SURFACE_AREA>
37.3
> <JCHEM_REFRACTIVITY>
38.4211
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.93e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
p-hydroxyphenylacetaldehyde
> <JCHEM_VEBER_RULE>
1
> <FOODB_ID>
FDB023224
> <GENERIC_NAME>
4-Hydroxyphenylacetaldehyde
$$$$