Mrv0541 05061305482D
12 12 0 0 0 0 999 V2000
1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 2.4750 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
3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 3.3000 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 5 1 0 0 0 0
8 6 2 0 0 0 0
9 3 1 0 0 0 0
10 7 2 0 0 0 0
10 8 1 0 0 0 0
11 9 1 0 0 0 0
11 10 1 0 0 0 0
12 11 2 0 0 0 0
M END
> <DATABASE_ID>
HMDB0031208
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCC(=O)C1=CC=CC=C1
> <INCHI_IDENTIFIER>
InChI=1S/C11H14O/c1-2-3-9-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3
> <INCHI_KEY>
XKGLSKVNOSHTAD-UHFFFAOYSA-N
> <FORMULA>
C11H14O
> <MOLECULAR_WEIGHT>
162.2283
> <EXACT_MASS>
162.10446507
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
19.353719493498872
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
1-phenylpentan-1-one
> <ALOGPS_LOGP>
2.94
> <JCHEM_LOGP>
3.120566511666666
> <ALOGPS_LOGS>
-2.97
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
17.188925407582115
> <JCHEM_PKA_STRONGEST_BASIC>
-7.445986440522384
> <JCHEM_POLAR_SURFACE_AREA>
17.07
> <JCHEM_REFRACTIVITY>
50.2897
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.72e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
valerophenone
> <JCHEM_VEBER_RULE>
1
$$$$