chlordiazepoxide   

GtoPdb Ligand ID: 3370

Synonyms: chlordiazepoxide HCl | Librium® | Lygen®
chlordiazepoxide is an approved drug (FDA (1960))
Compound class: Synthetic organic
Comment: Chlordiazepoxide is a benzodiazepine drug. The structure shown here is the same as that shown in the INN document for this compound. However, chlordiazepoxide is also commonly represented in the literature with the structure shown by CID 2712.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 2
Topological polar surface area 50.46
Molecular weight 299.08
XLogP 2.36
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CNC1=Nc2ccc(cc2C(=[N+](C1)[O-])c1ccccc1)Cl
Isomeric SMILES CNC1=Nc2ccc(cc2C(=[N+](C1)[O-])c1ccccc1)Cl
InChI InChI=1S/C16H14ClN3O/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15/h2-9H,10H2,1H3,(H,18,19)
InChI Key ANTSCNMPPGJYLG-UHFFFAOYSA-N
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Molecular structure representations generated using Open Babel