Geometry & MOs

Info

ID:	137731
PubChem CID:	52254660
Reduced:	ClO2N4C21H21 (1)
Stoich.:	AB2C4D21E21 (1)
Weight, g/mol:	384.158626
ΔH_f, kcal/mol:	-26.87
Dipole, Da:	5.56
IP(EA), eV:	-8.61(-0.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-cyano-N-[(1S)-1-[4-(phenylcarbamoylamino)phenyl]ethyl]benzamide

Drug info:

PubChemData

Smile

C1C[C@@H](CN(C1)C(=O)CC2=CNC3=CC=CC=C32)C(=O)NC4=NC=C(C=C4)Cl

DOS

IR

Vibrations