Geometry & MOs

Info

ID:	57473
PubChem CID:	22396009
Reduced:	SCl2N2O8C27H32 (1)
Stoich.:	AB2C2D8E27F32 (1)
Weight, g/mol:	515.172621
ΔH_f, kcal/mol:	-290.49
Dipole, Da:	2.01
IP(EA), eV:	-9.24(-0.99)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid

Drug info:

PubChemData

Smile

CC1(CCCN1S(=O)(=O)C2=CC(=CC(=C2)Cl)Cl)C(=O)/C=C(\OC(C)(C)C)/ONC(CC3=CC=C(C=C3)O)C(=O)O

DOS

IR

Vibrations