Mrv0541 05061311422D
12 11 0 0 0 0 999 V2000
2.5855 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7302 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3000 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0158 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0145 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3013 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7289 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4434 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5868 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1579 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1579 -2.2539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8724 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 0 0 0 0
4 2 1 0 0 0 0
5 3 1 0 0 0 0
6 4 1 0 0 0 0
7 5 1 0 0 0 0
8 7 1 0 0 0 0
9 6 1 0 0 0 0
10 8 1 0 0 0 0
11 10 2 0 0 0 0
12 9 1 0 0 0 0
12 10 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0040211
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCC(=O)OCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C10H20O2/c1-3-5-7-8-10(11)12-9-6-4-2/h3-9H2,1-2H3
> <INCHI_KEY>
RPRPDTXKGSIXMD-UHFFFAOYSA-N
> <FORMULA>
C10H20O2
> <MOLECULAR_WEIGHT>
172.2646
> <EXACT_MASS>
172.146329884
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
21.469574687544146
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
butyl hexanoate
> <ALOGPS_LOGP>
3.75
> <JCHEM_LOGP>
3.2806891983333326
> <ALOGPS_LOGS>
-3.15
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-7.032727543283504
> <JCHEM_POLAR_SURFACE_AREA>
26.3
> <JCHEM_REFRACTIVITY>
49.716300000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.21e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
N-butyl hexanoate
> <JCHEM_VEBER_RULE>
1
$$$$