Geometry & MOs

Info

ID:	133087
PubChem CID:	51474863
Reduced:	NSO6H23C24 (1)
Stoich.:	ABC6D23E24 (1)
Weight, g/mol:	406.083472
ΔH_f, kcal/mol:	-181.4
Dipole, Da:	3.42
IP(EA), eV:	-8.88(-0.93)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(2S)-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](C2=CC=CC=C2)C(=O)NC3=CC(=CC=C3)OC

DOS

IR

Vibrations