Mrv0541 02241219482D
12 11 0 0 0 0 999 V2000
-1.0301 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0301 -0.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0301 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8284 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3159 -1.2379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3984 -0.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1127 -1.2379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8284 -0.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3159 1.2379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3984 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1127 1.2379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3984 -0.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
2 5 1 0 0 0 0
3 9 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 2 0 0 0 0
M END
> <DATABASE_ID>
HMDB0034849
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCC(C)CCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C10H20O2/c1-3-4-5-6-9(2)7-8-10(11)12/h9H,3-8H2,1-2H3,(H,11,12)
> <INCHI_KEY>
WQTZCQIRCYSUBQ-UHFFFAOYSA-N
> <FORMULA>
C10H20O2
> <MOLECULAR_WEIGHT>
172.2646
> <EXACT_MASS>
172.146329884
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_AVERAGE_POLARIZABILITY>
21.198560916963533
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
4-methylnonanoic acid
> <ALOGPS_LOGP>
3.63
> <JCHEM_LOGP>
3.4316212189999993
> <ALOGPS_LOGS>
-3.19
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
5.258759558083999
> <JCHEM_POLAR_SURFACE_AREA>
37.3
> <JCHEM_REFRACTIVITY>
49.4252
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.11e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4-methylnonanoic acid
> <JCHEM_VEBER_RULE>
1
$$$$