Geometry & MOs

Info

ID:	430312
PubChem CID:	135170376
Reduced:	ClFSO3N5C20H21 (1)
Stoich.:	ABCD3E5F20G21 (1)
Weight, g/mol:	456.150764
ΔH_f, kcal/mol:	18.91
Dipole, Da:	5.46
IP(EA), eV:	-9.39(-1.31)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl N-[3-(12-oxo-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-11-yl)phenyl]carbamate

Drug info:

PubChemData

Smile

C=CC(C12CC[C@@H]1[C@@H]3[C@H]2CN(C3)C(=O)C4=NNN=C4)NS(=O)(=O)C5=C(C=CC(=C5)F)Cl

DOS

IR

Vibrations