Geometry & MOs

Info

ID:	57453
PubChem CID:	22395956
Reduced:	SCl2N3O8H23C26 (1)
Stoich.:	AB2C3D8E23F26 (1)
Weight, g/mol:	454.076549
ΔH_f, kcal/mol:	-194.46
Dipole, Da:	4.51
IP(EA), eV:	-9.87(-1.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[1-(3-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic 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)OC4=CC=C(C=C4)[N+](=O)[O-])C(=O)O

DOS

IR

Vibrations