Geometry & MOs

Info

ID:	133088
PubChem CID:	51474864
Reduced:	SN2O7C18H18 (1)
Stoich.:	AB2C7D18E18 (1)
Weight, g/mol:	406.083472
ΔH_f, kcal/mol:	-177.76
Dipole, Da:	8.25
IP(EA), eV:	-9.78(-1.54)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 2-methyl-5-methylsulfonylbenzoate

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)S(=O)(=O)C)C(=O)O[C@@H](C)C(=O)NC2=CC(=CC=C2)[N+](=O)[O-]

DOS

IR

Vibrations