Geometry & MOs

Info

ID:	430134
PubChem CID:	135170195
Reduced:	NSCl2O2H13C22 (1)
Stoich.:	ABC2D2E13F22 (1)
Weight, g/mol:	452.119464
ΔH_f, kcal/mol:	6.65
Dipole, Da:	4.91
IP(EA), eV:	-8.67(-1.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

11-(3-methoxyphenyl)-12-oxo-N-prop-2-ynyl-5,11-dihydroindeno[2,1-c][1,5]benzothiazepine-2-carboxamide

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)NC3=C(C(S2)C4=CC(=CC=C4)O)C(=O)C5=CC(=C(C=C53)Cl)Cl

DOS

IR

Vibrations