Geometry & MOs

Info

ID:	85405
PubChem CID:	49874801
Reduced:	ClS2N3O4H14C19 (1)
Stoich.:	AB2C3D4E14F19 (1)
Weight, g/mol:	454.022223
ΔH_f, kcal/mol:	-57.6
Dipole, Da:	3.94
IP(EA), eV:	-9.31(-2.05)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2R,3R)-2,3-bis[[2-(4-chlorophenyl)acetyl]oxy]butanedioic acid

Drug info:

PubChemData

Smile

CN1/C(=C(\NC2=CC=CC(=N2)C3=CC=CC=C3)/O)/C(=O)C4=C(S1(=O)=O)C=C(S4)Cl

DOS

IR

Vibrations