Geometry & MOs

Info

ID:	28238
PubChem CID:	826449
Reduced:	SN2C11H12 (1)
Stoich.:	AB2C11D12 (1)
Weight, g/mol:	262.021914
ΔH_f, kcal/mol:	29.71
Dipole, Da:	4.47
IP(EA), eV:	-8.4(-0.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(6S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-ol

Drug info:

PubChemData

Smile

C1CCC2=C(C1)C(=C3C=CSC3=N2)N

DOS

IR

Vibrations