Geometry & MOs

Info

ID:	375480
PubChem CID:	131529858
Reduced:	NSO3H7C10 (1)
Stoich.:	ABC3D7E10 (1)
Weight, g/mol:	206.051384
ΔH_f, kcal/mol:	0.7
Dipole, Da:	5.23
IP(EA), eV:	-9.11(-2.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-amino-3-(1,3-benzoxathiol-5-yl)propanenitrile

Drug info:

PubChemData

Smile

CC1=CC(=C(C2=C1C=CS2)C=O)[N+](=O)[O-]

DOS

IR

Vibrations