Geometry & MOs

Info

ID:	320564
PubChem CID:	126661742
Reduced:	ON2S2C21H22 (1)
Stoich.:	AB2C2D21E22 (1)
Weight, g/mol:	348.163791
ΔH_f, kcal/mol:	29.61
Dipole, Da:	5.39
IP(EA), eV:	-8.5(-1.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(4-fluoro-3-methylphenyl)-4-methyl-5-[(E)-(2-oxoazepan-3-ylidene)methyl]benzonitrile

Drug info:

PubChemData

Smile

C1CC(=CC=C1)C2=NC(=CS2)C(=O)NC3=CC=CC=C3C4CCSCC4

DOS

IR

Vibrations