Geometry & MOs

Info

ID:	139085
PubChem CID:	52470260
Reduced:	S3N4O4C15H17 (1)
Stoich.:	A3B4C4D15E17 (1)
Weight, g/mol:	335.163377
ΔH_f, kcal/mol:	-84.36
Dipole, Da:	3.53
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.796454
Charge, e:	0

Chem-info

IUPAC name:

2-(2-cyanophenyl)-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]benzamide

Drug info:

PubChemData

Smile

CC1=NC(=NS(=O)(=O)C)SC1=C(N[C@@H]2CCC(=O)N[C@H]2C3=CSC=C3)[O-]

DOS

IR

Vibrations