Geometry & MOs

Info

ID:	181762
PubChem CID:	76790017
Reduced:	ClO2N4C20H27 (1)
Stoich.:	AB2C4D20E27 (1)
Weight, g/mol:	444.208279
ΔH_f, kcal/mol:	-74.63
Dipole, Da:	7.87
IP(EA), eV:	-8.72(-0.67)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-cyclopropyl-6-[1-(4-cyclopropylsulfonyl-3-methylphenyl)-2-(5-oxopyrrolidin-2-yl)ethyl]piperidin-2-one

Drug info:

PubChemData

Smile

C1CC(NC(=O)C1C2CNNC2)C(CC3CCC(=O)N3)C4=CC=C(C=C4)Cl

DOS

IR

Vibrations