Geometry & MOs

Info

ID:	28319
PubChem CID:	827030
Reduced:	NSO2H9C14 (1)
Stoich.:	ABC2D9E14 (1)
Weight, g/mol:	235.04557
ΔH_f, kcal/mol:	60.87
Dipole, Da:	5.33
IP(EA), eV:	-9.07(-1.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

benzo[b][1]benzothiepine-3-carbonitrile

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C=CC3=C(S2)C=CC(=C3)[N+](=O)[O-]

DOS

IR

Vibrations