Mrv0541 05061310332D
15 15 0 0 0 0 999 V2000
3.5724 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
5 4 2 0 0 0 0
6 4 1 0 0 0 0
7 3 1 0 0 0 0
8 5 1 0 0 0 0
9 6 2 0 0 0 0
10 7 1 0 0 0 0
12 8 2 0 0 0 0
12 9 1 0 0 0 0
12 11 1 0 0 0 0
13 11 1 0 0 0 0
14 13 2 0 0 0 0
15 10 1 0 0 0 0
15 13 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0038605
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCOC(=O)CC1=CC=CC=C1
> <INCHI_IDENTIFIER>
InChI=1S/C13H18O2/c1-2-3-7-10-15-13(14)11-12-8-5-4-6-9-12/h4-6,8-9H,2-3,7,10-11H2,1H3
> <INCHI_KEY>
LRVLBFSVAFUOGO-UHFFFAOYSA-N
> <FORMULA>
C13H18O2
> <MOLECULAR_WEIGHT>
206.2808
> <EXACT_MASS>
206.13067982
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
24.246147056283355
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
pentyl 2-phenylacetate
> <ALOGPS_LOGP>
4.20
> <JCHEM_LOGP>
3.525355841
> <ALOGPS_LOGS>
-4.05
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-7.0862048497102785
> <JCHEM_POLAR_SURFACE_AREA>
26.3
> <JCHEM_REFRACTIVITY>
60.60930000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.85e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
pentyl 2-phenylacetate
> <JCHEM_VEBER_RULE>
1
$$$$