Geometry & MOs

Info

ID:	401363
PubChem CID:	135051050
Reduced:	ClNSH13C15 (1)
Stoich.:	ABCD13E15 (1)
Weight, g/mol:	398.141913
ΔH_f, kcal/mol:	40.39
Dipole, Da:	2.95
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.303067
Charge, e:	0

Chem-info

IUPAC name:

4-(4-oxo-1,1-diphenylisoquinolin-3-yl)benzonitrile

Drug info:

PubChemData

Smile

CC[N+]1=C2C=CC(=CC2=C(S1)C3=CC=CC=C3)Cl

DOS

IR

Vibrations