N1-methylnicotinamide   

GtoPdb Ligand ID: 4658

2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 1
Topological polar surface area 46.97
Molecular weight 137.07
XLogP 1.3
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES C[n+]1cccc(c1)C(=O)N
Isomeric SMILES C[n+]1cccc(c1)C(=O)N
InChI InChI=1S/C7H8N2O/c1-9-4-2-3-6(5-9)7(8)10/h2-5H,1H3,(H-,8,10)/p+1
InChI Key LDHMAVIPBRSVRG-UHFFFAOYSA-O
Classification
Compound class Metabolite or derivative
IUPAC Name
3-carbamoyl-1-methylpyridin-1-ium
Database Links
CAS Registry No. 3106-60-3 (source: Scifinder)
ChEMBL Ligand CHEMBL71733
GtoPdb PubChem SID 178101374
PubChem CID 457
RCSB PDB Ligand 8GC
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