Geometry & MOs

Info

ID:	57390
PubChem CID:	22395818
Reduced:	SCl2N3O8C26H29 (1)
Stoich.:	AB2C3D8E26F29 (1)
Weight, g/mol:	529.113056
ΔH_f, kcal/mol:	-311.56
Dipole, Da:	6.64
IP(EA), eV:	-9.27(-1.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-nitrophenyl)propanoic acid

Drug info:

PubChemData

Smile

CC1(CCCN1S(=O)(=O)C2=CC(=CC(=C2)Cl)Cl)C(=O)NC(CC3=CC=C(C=C3)OC(=O)N4CCOCC4)C(=O)O

DOS

IR

Vibrations