Geometry & MOs

Info

ID:	243029
PubChem CID:	99215164
Reduced:	BrO2N4C22H23 (1)
Stoich.:	AB2C4D22E23 (1)
Weight, g/mol:	426.08037
ΔH_f, kcal/mol:	20.68
Dipole, Da:	4.89
IP(EA), eV:	-8.6(-0.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[[(3S)-1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-(1,2,4-triazol-1-yl)pyridine-3-carboxamide

Drug info:

PubChemData

Smile

C1CN(C[C@@H]1CNC(=O)CCC2=NC(=NO2)C3=CC=CC=C3)C4=CC(=CC=C4)Br

DOS

IR

Vibrations