Geometry & MOs

Info

ID:	327707
PubChem CID:	126690817
Reduced:	SN3H32C34 (1)
Stoich.:	AB3C32D34 (1)
Weight, g/mol:	282.03678
ΔH_f, kcal/mol:	119.7
Dipole, Da:	3.14
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.364264
Charge, e:	0

Chem-info

IUPAC name:

5-bromo-N-but-1-en-2-yl-N,2-dimethylpyridine-3-carboxamide

Drug info:

PubChemData

Smile

CC1=C(C(=CC=C1)C)C2=CC3=C(C=C2)N(C(=CC4=CC(=[N+](C5=CC=CC=C54)CC6=CC=CC=C6)NC)S3)C

DOS

IR

Vibrations