Geometry & MOs

Info

ID:	175420
PubChem CID:	75901858
Reduced:	N3O3C27H44 (1)
Stoich.:	A3B3C27D44 (1)
Weight, g/mol:	424.07864
ΔH_f, kcal/mol:	-117.45
Dipole, Da:	2.13
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.765950
Charge, e:	0

Chem-info

IUPAC name:

N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-3-(3-cyanophenyl)prop-2-enamide

Drug info:

PubChemData

Smile

CC(C)C(C1=CC2=C(C=C1)OCCCO2)NC(=O)C[NH+]3CCCN(CC3)CC4CCCCC4

DOS

IR

Vibrations