Geometry & MOs

Info

ID:	424882
PubChem CID:	135124307
Reduced:	BrSO4N5C29H30 (1)
Stoich.:	ABC4D5E29F30 (1)
Weight, g/mol:	293.069734
ΔH_f, kcal/mol:	-22.5
Dipole, Da:	8.48
IP(EA), eV:	-9.49(-0.91)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4R)-4-ethyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1lambda6,2-benzothiazepine 1,1-dioxide

Drug info:

PubChemData

Smile

CC[C@H]1CC2=C(C=C(C=C2)Br)S(=O)(=O)N(C1)CC3=CC(=CC=C3)N4C=CC(=C4[C@@H]5C[C@H]5C6=CN(N=N6)C)C(=O)O

DOS

IR

Vibrations