Geometry & MOs

Info

ID:	11942
PubChem CID:	124137
Reduced:	Cl2N2O6C19H20 (1)
Stoich.:	A2B2C6D19E20 (1)
Weight, g/mol:	442.069842
ΔH_f, kcal/mol:	-235.92
Dipole, Da:	3.54
IP(EA), eV:	-8.55(-0.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S,3S,4S,5R,6R)-6-[4-[(4-amino-3-chlorophenyl)methyl]-2-chloroanilino]-3,4,5-trihydroxyoxane-2-carboxylic acid

Drug info:

PubChemData

Smile

C1=CC(=C(C=C1CC2=CC(=C(C=C2)N[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)Cl)Cl)N

DOS

IR

Vibrations