Mrv1652304102101572D
16 15 0 0 0 0 999 V2000
4.7586 3.5724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4730 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4730 4.8099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1875 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9020 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9020 4.8099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6164 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3309 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0454 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7599 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4743 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1888 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9033 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6177 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3322 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0467 3.9849 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 2 0 0 0 0
5 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 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0340773
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCCCCC(=O)CC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C13H24O3/c1-2-3-4-5-6-7-8-9-10-12(14)11-13(15)16/h2-11H2,1H3,(H,15,16)
> <INCHI_KEY>
ZOPNZCDKYMGXKU-UHFFFAOYSA-N
> <FORMULA>
C13H24O3
> <MOLECULAR_WEIGHT>
228.332
> <EXACT_MASS>
228.172544633
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
40
> <JCHEM_AVERAGE_POLARIZABILITY>
27.508500007276428
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
3-oxotridecanoic acid
> <ALOGPS_LOGP>
4.15
> <JCHEM_LOGP>
4.255593421333333
> <ALOGPS_LOGS>
-4.21
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
15.053950588383103
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.44210839007565
> <JCHEM_PKA_STRONGEST_BASIC>
-7.537532992598466
> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005
> <JCHEM_REFRACTIVITY>
63.973800000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.41e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-oxotridecanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$