Mrv0541 05061311122D
13 12 0 0 0 0 999 V2000
3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 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 2 0 0 0 0
8 6 1 0 0 0 0
9 7 1 0 0 0 0
10 8 1 0 0 0 0
11 9 1 0 0 0 0
12 10 2 0 0 0 0
13 10 1 0 0 0 0
M END
> <DATABASE_ID>
FDB019149
> <DATABASE_NAME>
foodb
> <SMILES>
OC\C=C\CCCCCCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C10H18O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h5,7,11H,1-4,6,8-9H2,(H,12,13)/b7-5+
> <INCHI_KEY>
RCXJFGCVOBRFEH-FNORWQNLSA-N
> <FORMULA>
C10H18O3
> <MOLECULAR_WEIGHT>
186.2481
> <EXACT_MASS>
186.125594442
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
21.894910752284716
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(8E)-10-hydroxydec-8-enoic acid
> <ALOGPS_LOGP>
2.27
> <JCHEM_LOGP>
1.946477974333333
> <ALOGPS_LOGS>
-2.07
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
16.081474081723055
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.885823686045058
> <JCHEM_PKA_STRONGEST_BASIC>
-2.325763236655546
> <JCHEM_POLAR_SURFACE_AREA>
57.53
> <JCHEM_REFRACTIVITY>
52.368900000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.60e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(8E)-10-hydroxydec-8-enoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB019149
> <GENERIC_NAME>
(E)-10-Hydroxy-8-decenoic acid
$$$$