Mrv1652309122206382D
15 14 0 0 1 0 999 V2000
5.4730 3.9849 0.0000 C 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
7.6164 3.5724 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6164 2.7474 0.0000 O 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 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3322 2.7474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 1 0 0 0
4 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 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
M END
> <DATABASE_ID>
NP0324512
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CCC[C@H](O)CCCCCCCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C12H24O3/c1-2-8-11(13)9-6-4-3-5-7-10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/t11-/m0/s1
> <INCHI_KEY>
XKNUGGWMUJBFJT-NSHDSACASA-N
> <FORMULA>
C12H24O3
> <MOLECULAR_WEIGHT>
216.321
> <EXACT_MASS>
216.172544633
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
39
> <JCHEM_AVERAGE_POLARIZABILITY>
26.391710575658028
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(9S)-9-hydroxydodecanoic acid
> <JCHEM_LOGP>
3.0915895906666666
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
18.51627730533043
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.615326171649393
> <JCHEM_PKA_STRONGEST_BASIC>
-1.2607811271325393
> <JCHEM_POLAR_SURFACE_AREA>
57.53
> <JCHEM_REFRACTIVITY>
60.3491
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
(9S)-9-hydroxydodecanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$