Geometry & MOs

Info

ID:	55689
PubChem CID:	17395840
Reduced:	ON2S2C13H16 (1)
Stoich.:	AB2C2D13E16 (1)
Weight, g/mol:	359.103669
ΔH_f, kcal/mol:	-19.96
Dipole, Da:	4.73
IP(EA), eV:	-8.84(-0.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(2-nitrophenyl)methanone

Drug info:

PubChemData

Smile

CC(C)(C)SCC(=O)NC1=NC2=CC=CC=C2S1

DOS

IR

Vibrations