Geometry & MOs

Info

ID:	314666
PubChem CID:	126622613
Reduced:	ISH4N5C6 (1)
Stoich.:	ABC4D5E6 (1)
Weight, g/mol:	527.14234
ΔH_f, kcal/mol:	164.34
Dipole, Da:	3.57
IP(EA), eV:	-8.81(-1.63)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S,4R)-1-[2-(3-carbamoyl-5-methoxyphenyl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

C1=C(SC2=C(NN=C21)I)CN=[N+]=[N-]

DOS

IR

Vibrations