Geometry & MOs

Info

ID:	172555
PubChem CID:	75524656
Reduced:	O2N4C19H20 (1)
Stoich.:	A2B4C19D20 (1)
Weight, g/mol:	410.170253
ΔH_f, kcal/mol:	-7.67
Dipole, Da:	3.42
IP(EA), eV:	-9.44(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[3-(3-cyanopropoxy)pyridin-2-yl]-4-(4-nitrophenyl)piperazine-1-carboxamide

Drug info:

PubChemData

Smile

C1CC2=CC=CC=C2C1NC(=O)NC3=C(C=CC=N3)OCCCC#N

DOS

IR

Vibrations