Geometry & MOs

Info

ID:	28330
PubChem CID:	827057
Reduced:	ClSO2H7C14 (1)
Stoich.:	ABC2D7E14 (1)
Weight, g/mol:	285.08235
ΔH_f, kcal/mol:	-6.79
Dipole, Da:	4.46
IP(EA), eV:	-9.22(-1.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(5S)-5-hydroxy-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]acetamide

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations