MNI-137   Click here for help

GtoPdb Ligand ID: 6221

Synonyms: MNI 137
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 1
Topological polar surface area 78.14
Molecular weight 354.01
XLogP 1.62
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES N#Cc1nccc(c1)C1=Nc2ccc(cc2NC(=O)CC1)Br
Isomeric SMILES N#Cc1nccc(c1)C1=Nc2ccc(cc2NC(=O)CC1)Br
InChI InChI=1S/C16H11BrN4O/c17-11-1-2-14-15(8-11)21-16(22)4-3-13(20-14)10-5-6-19-12(7-10)9-18/h1-2,5-8H,3-4H2,(H,21,22)/b20-13+
InChI Key JNLRDCDCGXPNKH-DEDYPNTBSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-(8-bromo-5-oxo-3,4,5,6-tetrahydro-1,6-benzodiazocin-2-yl)pyridine-2-carbonitrile
Synonyms Click here for help
MNI 137
Database Links Click here for help
CAS Registry No. 946619-21-2 (source: Scifinder)
GtoPdb PubChem SID 178102842
PubChem CID 73755193
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