Geometry & MOs

Info

ID:	68299
PubChem CID:	46508136
Reduced:	ClN2O3H17C18 (1)
Stoich.:	AB2C3D17E18 (1)
Weight, g/mol:	444.146741
ΔH_f, kcal/mol:	-85.06
Dipole, Da:	2.61
IP(EA), eV:	-8.89(-0.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(3-nitrophenyl)sulfonyl-N-[(1-phenylcyclopropyl)methyl]piperazine-1-carboxamide

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)Cl)CN2C(=O)C(NC2=O)CC3=CC=CC=C3

DOS

IR

Vibrations