Geometry & MOs

Info

ID:	28397
PubChem CID:	827363
Reduced:	ClNOSH12C15 (1)
Stoich.:	ABCDE12F15 (1)
Weight, g/mol:	289.032813
ΔH_f, kcal/mol:	-5.4
Dipole, Da:	4.53
IP(EA), eV:	-8.69(-0.54)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1[C@@H](C2=CC=CC=C2SC3=C1C=C(C=C3)Cl)C(=O)N

DOS

IR

Vibrations