Geometry & MOs

Info

ID:	175092
PubChem CID:	75854975
Reduced:	ON3C23H26 (1)
Stoich.:	AB3C23D26 (1)
Weight, g/mol:	280.109089
ΔH_f, kcal/mol:	63.28
Dipole, Da:	4.54
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754794
Charge, e:	0

Chem-info

IUPAC name:

N-butyl-3-[1-(2-chloroethyl)pyrazol-4-yl]-2-cyanoprop-2-enamide

Drug info:

PubChemData

Smile

C1CC2(C[NH+](C1)CCOC3=CC=CC=C3)C4=CC=CN4C5=CC=CC=C5N2

DOS

IR

Vibrations