Geometry & MOs

Info

ID:	441041
PubChem CID:	135232812
Reduced:	SN3C11H13 (1)
Stoich.:	AB3C11D13 (1)
Weight, g/mol:	599.191102
ΔH_f, kcal/mol:	55.24
Dipole, Da:	1.9
IP(EA), eV:	-8.4(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-N-[(1S)-1-[2-(chloromethyl)phenyl]-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-pyrazin-2-ylpyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

CCC1=NC=C(C=C1)C2=NC(=CS2)NC

DOS

IR

Vibrations