VU0155041   Click here for help

GtoPdb Ligand ID: 3323

Synonyms: VU 0155041 | VU-0155041
Compound class: Synthetic organic
Comment: The cis-isomer of VU0003423
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 66.4
Molecular weight 315.04
XLogP 3.27
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C(C1CCCCC1C(=O)O)Nc1cc(Cl)cc(c1)Cl
Isomeric SMILES O=C([C@H]1CCCC[C@H]1C(=O)O)Nc1cc(Cl)cc(c1)Cl
InChI InChI=1S/C14H15Cl2NO3/c15-8-5-9(16)7-10(6-8)17-13(18)11-3-1-2-4-12(11)14(19)20/h5-7,11-12H,1-4H2,(H,17,18)(H,19,20)/t11-,12+/m0/s1
InChI Key VSMUYYFJVFSVCA-NWDGAFQWSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(1R,2S)-2-[(3,5-dichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid
Synonyms Click here for help
VU 0155041 | VU-0155041
Database Links Click here for help
CAS Registry No. 1093757-42-6 (source: Scifinder)
ChEMBL Ligand CHEMBL578988
GtoPdb PubChem SID 178100356
PubChem CID 888023
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