Mrv0541 02241219082D
13 13 0 0 0 0 999 V2000
2.6461 -0.3204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2451 0.4006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5233 -0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8016 0.4006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1600 -0.0004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5610 0.4006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5610 1.2025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2828 -0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2828 -0.8016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9243 -1.2025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6461 -0.8016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6461 -0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9243 0.4006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
8 13 2 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0303178
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCOC(=O)C1=CC=CC=C1
> <INCHI_IDENTIFIER>
InChI=1S/C11H14O2/c1-2-3-9-13-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3
> <INCHI_KEY>
XSIFPSYPOVKYCO-UHFFFAOYSA-N
> <FORMULA>
C11H14O2
> <MOLECULAR_WEIGHT>
178.2277
> <EXACT_MASS>
178.099379692
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
20.067190786406222
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
butyl benzoate
> <ALOGPS_LOGP>
3.40
> <JCHEM_LOGP>
3.300621794666667
> <ALOGPS_LOGS>
-3.28
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-6.890653175659674
> <JCHEM_POLAR_SURFACE_AREA>
26.3
> <JCHEM_REFRACTIVITY>
51.95690000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
9.32e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
butyl benzoate
> <JCHEM_VEBER_RULE>
1
$$$$