Mrv1652304102100352D
13 12 0 0 0 0 999 V2000
4.2355 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9500 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9500 2.0329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6645 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3789 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0934 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8079 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5224 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2368 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9513 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6658 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3802 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6658 2.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
4 5 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
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0340580
> <DATABASE_NAME>
hmdb
> <SMILES>
CC(=O)CCCCCCCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C10H18O3/c1-9(11)7-5-3-2-4-6-8-10(12)13/h2-8H2,1H3,(H,12,13)
> <INCHI_KEY>
BYFKKNYEIXWOQO-UHFFFAOYSA-N
> <FORMULA>
C10H18O3
> <MOLECULAR_WEIGHT>
186.251
> <EXACT_MASS>
186.12559444
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
31
> <JCHEM_AVERAGE_POLARIZABILITY>
21.556421804327336
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
9-oxodecanoic acid
> <ALOGPS_LOGP>
2.06
> <JCHEM_LOGP>
2.1539858803333325
> <ALOGPS_LOGS>
-2.48
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
19.64344776079169
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.5504498111371765
> <JCHEM_PKA_STRONGEST_BASIC>
-7.270866249934503
> <JCHEM_POLAR_SURFACE_AREA>
54.37
> <JCHEM_REFRACTIVITY>
50.0931
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
6.24e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
9-oxo capric acid
> <JCHEM_VEBER_RULE>
0
$$$$