Geometry & MOs

Info

ID:	320494
PubChem CID:	126661420
Reduced:	FO2N3C19H20 (1)
Stoich.:	AB2C3D19E20 (1)
Weight, g/mol:	352.13872
ΔH_f, kcal/mol:	-74.41
Dipole, Da:	4.82
IP(EA), eV:	-9.56(-0.73)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(3,4-difluorophenyl)-4-methyl-5-[(E)-(2-oxoazepan-3-ylidene)methyl]benzonitrile

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1/C(=C/2\CCCNC2=O)/C)F)C3=CN=C(N=C3)OC

DOS

IR

Vibrations