Geometry & MOs

Info

ID:	64304
PubChem CID:	29198990
Reduced:	BrSN3O5C20H22 (1)
Stoich.:	ABC3D5E20F22 (1)
Weight, g/mol:	452.073491
ΔH_f, kcal/mol:	-144.98
Dipole, Da:	6.41
IP(EA), eV:	-9.13(-0.91)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(2R)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)-5-nitrobenzoate

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)S(=O)(=O)N2CCC[C@@H](C2)C(=O)NNC(=O)C3=CC=CC=C3Br

DOS

IR

Vibrations