Mrv1652304102100382D
14 13 0 0 0 0 999 V2000
3.5211 2.8579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2355 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2355 4.0954 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
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
9.2368 2.0329 0.0000 O 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 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
10 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0340591
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCC(O)CCCCCCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C11H22O3/c1-2-7-10(12)8-5-3-4-6-9-11(13)14/h10,12H,2-9H2,1H3,(H,13,14)
> <INCHI_KEY>
BMJUWHVEZXXDSH-UHFFFAOYSA-N
> <FORMULA>
C11H22O3
> <MOLECULAR_WEIGHT>
202.294
> <EXACT_MASS>
202.156894568
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
36
> <JCHEM_AVERAGE_POLARIZABILITY>
24.471268607591334
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
8-hydroxyundecanoic acid
> <ALOGPS_LOGP>
2.88
> <JCHEM_LOGP>
2.6470209256666664
> <ALOGPS_LOGS>
-2.38
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
18.516277305165335
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.707712748797921
> <JCHEM_PKA_STRONGEST_BASIC>
-1.2607808443259794
> <JCHEM_POLAR_SURFACE_AREA>
57.53
> <JCHEM_REFRACTIVITY>
55.748099999999994
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
8.50e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
8-hydroxyundecanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$