Geometry & MOs

Info

ID:	8946
PubChem CID:	83950
Reduced:	Cl2N2O8C31H48 (1)
Stoich.:	A2B2C8D31E48 (1)
Weight, g/mol:	646.278772
ΔH_f, kcal/mol:	-330.83
Dipole, Da:	3.08
IP(EA), eV:	-10.54(-1.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-[(2R,3R)-2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propoxy]-2-oxoethyl] octadecanoate

Drug info:

PubChemData

Smile

CCCCCCCCCCCCCCCCCC(=O)OCC(=O)OC[C@H]([C@@H](C1=CC=C(C=C1)[N+](=O)[O-])O)NC(=O)C(Cl)Cl

DOS

IR

Vibrations