Geometry & MOs

Info

ID:	57405
PubChem CID:	22395839
Reduced:	SCl2N2O6C28H28 (1)
Stoich.:	AB2C2D6E28F28 (1)
Weight, g/mol:	486.041913
ΔH_f, kcal/mol:	-192.27
Dipole, Da:	10.01
IP(EA), eV:	-9.1(-1.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid

Drug info:

PubChemData

Smile

COC1=CC=CC=C1C(C2=CC=C(C=C2)CC(C(=O)O)N)C(=O)C3CCCN3S(=O)(=O)C4=CC(=CC(=C4)Cl)Cl

DOS

IR

Vibrations