Geometry & MOs

Info

ID:	177843
PubChem CID:	76240893
Reduced:	N4O5H19C20 (1)
Stoich.:	A4B5C19D20 (1)
Weight, g/mol:	457.11134
ΔH_f, kcal/mol:	-71.83
Dipole, Da:	4.92
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.054953
Charge, e:	0

Chem-info

IUPAC name:

N-[2-[(2-bromophenyl)methyl]pyrazol-3-yl]-3-(5-cyano-2,4-dimethyl-6-oxopiperidin-3-yl)propanamide

Drug info:

PubChemData

Smile

CCN1C(=O)C2C=CC=CC2=[N+](C1=O)CC(=O)N3CCC4=C3C=CC(=C4)[N+](=O)[O-]

DOS

IR

Vibrations