Geometry & MOs

Info

ID:	314990
PubChem CID:	126624124
Reduced:	NSH4O4C6 (1)
Stoich.:	ABC4D4E6 (1)
Weight, g/mol:	514.212867
ΔH_f, kcal/mol:	1.11
Dipole, Da:	7.33
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.837428
Charge, e:	0

Chem-info

IUPAC name:

(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-benzyl-4-fluoropyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

CC1=C(SC=C1C(=O)[O-])[N+](=O)[O-]

DOS

IR

Vibrations