Mrv0541 05061306022D
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
3.5724 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 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
4.2868 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
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
3 1 2 0 0 0 0
4 1 1 0 0 0 0
5 2 1 0 0 0 0
6 2 1 0 0 0 0
7 3 1 0 0 0 0
8 4 2 0 0 0 0
9 5 1 0 0 0 0
10 6 1 0 0 0 0
11 7 2 0 0 0 0
11 8 1 0 0 0 0
11 9 1 0 0 0 0
12 10 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0031624
> <DATABASE_NAME>
hmdb
> <SMILES>
OCCCCCC1=CC=CC=C1
> <INCHI_IDENTIFIER>
InChI=1S/C11H16O/c12-10-6-2-5-9-11-7-3-1-4-8-11/h1,3-4,7-8,12H,2,5-6,9-10H2
> <INCHI_KEY>
DPZMVZIQRMVBBW-UHFFFAOYSA-N
> <FORMULA>
C11H16O
> <MOLECULAR_WEIGHT>
164.2441
> <EXACT_MASS>
164.120115134
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
20.115982171626293
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
5-phenylpentan-1-ol
> <ALOGPS_LOGP>
3.01
> <JCHEM_LOGP>
2.828263248666667
> <ALOGPS_LOGS>
-3.14
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
16.843936393297437
> <JCHEM_PKA_STRONGEST_BASIC>
-1.9922622215717007
> <JCHEM_POLAR_SURFACE_AREA>
20.23
> <JCHEM_REFRACTIVITY>
51.4319
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.19e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
phenylpentanol
> <JCHEM_VEBER_RULE>
1
$$$$