Geometry & MOs

Info

ID:	148860
PubChem CID:	53788529
Reduced:	FON5H13C16 (1)
Stoich.:	ABC5D13E16 (1)
Weight, g/mol:	454.131091
ΔH_f, kcal/mol:	40.28
Dipole, Da:	5.84
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.231228
Charge, e:	0

Chem-info

IUPAC name:

2-[4-[3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-nitrophenyl]sulfanylbenzamide

Drug info:

PubChemData

Smile

CC1=NC=C(C=C1)N2C(=O)C3=[N+](N2)C4=C(C=CC=C4F)C(=C3)N

DOS

IR

Vibrations