Geometry & MOs

Info

ID:	139593
PubChem CID:	52567026
Reduced:	N4O5C25H30 (1)
Stoich.:	A4B5C25D30 (1)
Weight, g/mol:	429.073632
ΔH_f, kcal/mol:	-94.12
Dipole, Da:	9.22
IP(EA), eV:	-9.01(-1.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone

Drug info:

PubChemData

Smile

CC1CCN(CC1)C2=C(C=C(C=C2)[N+](=O)[O-])C(=O)N3CCN(CC3)C(=O)C4=CC=C(C=C4)OC

DOS

IR

Vibrations