Geometry & MOs

Info

ID:	28391
PubChem CID:	827351
Reduced:	NSO2C20H21 (1)
Stoich.:	ABC2D20E21 (1)
Weight, g/mol:	339.1293
ΔH_f, kcal/mol:	-24.91
Dipole, Da:	6.02
IP(EA), eV:	-8.72(-0.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(11E)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzothiepine-9-carboxylic acid

Drug info:

PubChemData

Smile

CN(C)CC/C=C/1\C2=CC=CC=C2SCC3=C1C=C(C=C3)C(=O)O

DOS

IR

Vibrations