Geometry & MOs

Info

ID:	28318
PubChem CID:	827027
Reduced:	ClSH9C14 (1)
Stoich.:	ABC9D14 (1)
Weight, g/mol:	255.0354
ΔH_f, kcal/mol:	55.62
Dipole, Da:	2.82
IP(EA), eV:	-8.72(-0.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-nitrobenzo[b][1]benzothiepine

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C=CC3=C(S2)C=C(C=C3)Cl

DOS

IR

Vibrations