Geometry & MOs

Info

ID:	35279
PubChem CID:	7979618
Reduced:	ClN2O5H10C16 (1)
Stoich.:	AB2C5D10E16 (1)
Weight, g/mol:	353.104542
ΔH_f, kcal/mol:	-39.57
Dipole, Da:	5.58
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.057649
Charge, e:	0

Chem-info

IUPAC name:

[(1R)-1-cyanoethyl] 2-[[4-(propan-2-ylsulfamoyl)benzoyl]amino]acetate

Drug info:

PubChemData

Smile

COC1=CC(=CC(=C1[O-])[N+](=O)[O-])/C=C/2\C3=C(C=CC(=C3)Cl)NC2=O

DOS

IR

Vibrations