nitrooleic acid   Click here for help

GtoPdb Ligand ID: 6296

Synonyms: 9-nitrooleate
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 16
Topological polar surface area 80.44
Molecular weight 327.24
XLogP 7.02
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES CCCCCCCCC=C([N+](=O)[O-])CCCCCCCC(=O)O
Isomeric SMILES CCCCCCCC/C=C(/[N+](=O)[O-])\CCCCCCCC(=O)O
InChI InChI=1S/C18H33NO4/c1-2-3-4-5-6-8-11-14-17(19(22)23)15-12-9-7-10-13-16-18(20)21/h14H,2-13,15-16H2,1H3,(H,20,21)/b17-14+
InChI Key CQOAKBVRRVHWKV-SAPNQHFASA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(E)-9-nitrooctadec-9-enoic acid
Synonyms Click here for help
9-nitrooleate
Database Links Click here for help
CAS Registry No. 875685-44-2 (source: SciFinder)
ChEMBL Ligand CHEMBL550762
GtoPdb PubChem SID 178102916
PubChem CID 11645581
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