Geometry & MOs

Info

ID:	430135
PubChem CID:	135170196
Reduced:	SN2O3H20C27 (1)
Stoich.:	AB2C3D20E27 (1)
Weight, g/mol:	438.103814
ΔH_f, kcal/mol:	41.04
Dipole, Da:	4.44
IP(EA), eV:	-8.48(-1.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC1=CC=CC(=C1)C2C3=C(C4=C(C3=O)C=C(C=C4)C(=O)NCC#C)NC5=CC=CC=C5S2

DOS

IR

Vibrations