Geometry & MOs

Info

ID:	156136
PubChem CID:	56369283
Reduced:	ClOS2N4H13C18 (1)
Stoich.:	ABC2D4E13F18 (1)
Weight, g/mol:	464.180818
ΔH_f, kcal/mol:	71.56
Dipole, Da:	9.75
IP(EA), eV:	-9.03(-1.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-cyclopropyl-N-[2-[4-(5-nitropyridin-2-yl)piperazin-1-yl]-2-oxoethyl]-3-oxo-1H-isoindole-1-carboxamide

Drug info:

PubChemData

Smile

CC1=C(SC(=N1)C2=CC=CS2)C(=O)NC3=CC(=C(C=C3)N4C=CN=C4)Cl

DOS

IR

Vibrations