Geometry & MOs

Info

ID:	28396
PubChem CID:	827360
Reduced:	NSO2C17H17 (1)
Stoich.:	ABC2D17E17 (1)
Weight, g/mol:	289.032813
ΔH_f, kcal/mol:	-39.77
Dipole, Da:	5.03
IP(EA), eV:	-8.61(-0.33)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(6S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepine-6-carboxamide

Drug info:

PubChemData

Smile

COC1=CC=CC2=C1SCC3=CC=CC=C3[C@@H]2CC(=O)N

DOS

IR

Vibrations