Mrv0541 05061311502D
13 13 0 0 0 0 999 V2000
2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
4 3 2 0 0 0 0
5 3 1 0 0 0 0
6 4 1 0 0 0 0
7 5 2 0 0 0 0
8 2 1 0 0 0 0
10 6 2 0 0 0 0
10 7 1 0 0 0 0
10 9 1 0 0 0 0
11 9 1 0 0 0 0
12 11 2 0 0 0 0
13 8 1 0 0 0 0
13 11 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0040425
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCOC(=O)CC1=CC=CC=C1
> <INCHI_IDENTIFIER>
InChI=1S/C11H14O2/c1-2-8-13-11(12)9-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
> <INCHI_KEY>
GXXFZZLGPFNITM-UHFFFAOYSA-N
> <FORMULA>
C11H14O2
> <MOLECULAR_WEIGHT>
178.2277
> <EXACT_MASS>
178.099379692
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
20.047363738645178
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
propyl 2-phenylacetate
> <ALOGPS_LOGP>
2.88
> <JCHEM_LOGP>
2.636218511
> <ALOGPS_LOGS>
-3.16
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-7.086184617376701
> <JCHEM_POLAR_SURFACE_AREA>
26.3
> <JCHEM_REFRACTIVITY>
51.407300000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.24e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
propyl 2-phenylacetate
> <JCHEM_VEBER_RULE>
1
$$$$