Geometry & MOs

Info

ID:	271950
PubChem CID:	103704730
Reduced:	SN2O4C12H16 (1)
Stoich.:	AB2C4D12E16 (1)
Weight, g/mol:	285.067094
ΔH_f, kcal/mol:	-86.27
Dipole, Da:	6.29
IP(EA), eV:	-9.09(-1.49)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]butan-2-ol

Drug info:

PubChemData

Smile

CC(C(C)SC1=C(C=C(C=C1)C(=O)NC)[N+](=O)[O-])O

DOS

IR

Vibrations