NS004   Click here for help

GtoPdb Ligand ID: 4271

Synonyms: NS 004 | NS-004 | NS-O04
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 1
Hydrogen bond donors 2
Rotatable bonds 2
Topological polar surface area 57.5
Molecular weight 328.02
XLogP 3.31
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Clc1ccc(c(c1)n1c(=O)[nH]c2c1ccc(c2)C(F)(F)F)O
Isomeric SMILES Clc1ccc(c(c1)n1c(=O)[nH]c2c1ccc(c2)C(F)(F)F)O
InChI InChI=1S/C14H8ClF3N2O2/c15-8-2-4-12(21)11(6-8)20-10-3-1-7(14(16,17)18)5-9(10)19-13(20)22/h1-6,21H,(H,19,22)
InChI Key WYLYBVMNGZOYOH-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-(5-chloro-2-hydroxyphenyl)-5-(trifluoromethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
Synonyms Click here for help
NS 004 | NS-004 | NS-O04
Database Links Click here for help
CAS Registry No. 141797-92-4 (source: Scifinder)
ChEMBL Ligand CHEMBL375448
GtoPdb PubChem SID 178101088
PubChem CID 5311330
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