Geometry & MOs

Info

ID:	57447
PubChem CID:	22395941
Reduced:	SCl2N3O6H21C22 (1)
Stoich.:	AB2C3D6E21F22 (1)
Weight, g/mol:	450.078298
ΔH_f, kcal/mol:	-182.74
Dipole, Da:	4.87
IP(EA), eV:	-9.28(-1.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]-methylamino]-3-methylpentanoic acid

Drug info:

PubChemData

Smile

C1CC(N(C1)S(=O)(=O)C2=CC(=CC(=C2)Cl)Cl)C(=O)NC(CC3=CC=C(C=C3)OCC#N)C(=O)O

DOS

IR

Vibrations