Mrv0541 05061307502D
12 12 0 0 0 0 999 V2000
0.0000 2.4750 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 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 1.6500 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
1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0 0 0 0
3 1 1 0 0 0 0
5 2 1 0 0 0 0
6 3 2 0 0 0 0
7 4 1 0 0 0 0
8 4 1 0 0 0 0
10 5 2 0 0 0 0
10 6 1 0 0 0 0
10 7 1 0 0 0 0
11 9 2 0 0 0 0
12 8 1 0 0 0 0
12 9 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0034471
> <DATABASE_NAME>
hmdb
> <SMILES>
O=COCCCC1=CC=CC=C1
> <INCHI_IDENTIFIER>
InChI=1S/C10H12O2/c11-9-12-8-4-7-10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2
> <INCHI_KEY>
AMHRXSOVSAQOKL-UHFFFAOYSA-N
> <FORMULA>
C10H12O2
> <MOLECULAR_WEIGHT>
164.2011
> <EXACT_MASS>
164.083729628
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
18.160132052620362
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
3-phenylpropyl formate
> <ALOGPS_LOGP>
2.58
> <JCHEM_LOGP>
2.3315526209999997
> <ALOGPS_LOGS>
-3.12
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-6.816488337567502
> <JCHEM_POLAR_SURFACE_AREA>
26.3
> <JCHEM_REFRACTIVITY>
46.8909
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.26e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
benzenepropanol, formate
> <JCHEM_VEBER_RULE>
1
$$$$