Geometry & MOs

Info

ID:	424771
PubChem CID:	135123867
Reduced:	SO4N9C33H39 (1)
Stoich.:	AB4C9D33E39 (1)
Weight, g/mol:	197.067449
ΔH_f, kcal/mol:	9.42
Dipole, Da:	7.55
IP(EA), eV:	-9.27(-0.95)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4S)-8-fluoro-4-methyl-2,3,4,5-tetrahydro-1,2-benzothiazepine

Drug info:

PubChemData

Smile

CC[C@@H]1CN(S(=O)(=O)C2=CC=CC=C2O1)CC3=C(C=CC(=C3)C(C4=C(C5=C(C=C4)N(N=N5)CC)C)C(C)(C)NC(=O)C6=NNN=N6)C

DOS

IR

Vibrations