Geometry & MOs

Info

ID:	85428
PubChem CID:	49875031
Reduced:	SCl2O3N5C19H25 (1)
Stoich.:	AB2C3D5E19F25 (1)
Weight, g/mol:	409.049919
ΔH_f, kcal/mol:	-100.07
Dipole, Da:	12.47
IP(EA), eV:	-8.18(-1.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-chloro-3-nitrophenyl)-[3-(4-methylpiperidin-1-yl)-5-nitrothiophen-2-yl]methanone

Drug info:

PubChemData

Smile

C1C[NH+](CC[NH+]1CCCCN2C(=O)C3=CC=CC=C3S2(=O)=O)C4=NC=CC=N4.[Cl-].[Cl-]

DOS

IR

Vibrations