Geometry & MOs

Info

ID:	320443
PubChem CID:	126661024
Reduced:	ClN2C23H25 (1)
Stoich.:	AB2C23D25 (1)
Weight, g/mol:	316.157563
ΔH_f, kcal/mol:	94.22
Dipole, Da:	3.26
IP(EA), eV:	-8.71(-0.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-methyl-3-[(E)-(2-oxoazepan-3-ylidene)methyl]-5-phenylbenzonitrile

Drug info:

PubChemData

Smile

CCCCNC(=C)/C(=C/C1=C(C(=CC(=C1)C#C)C2=CC(=NC=C2)Cl)C)/C

DOS

IR

Vibrations