Geometry & MOs

Info

ID:	424935
PubChem CID:	135124498
Reduced:	INSF3H17C18 (1)
Stoich.:	ABCD3E17F18 (1)
Weight, g/mol:	463.00785
ΔH_f, kcal/mol:	-100.5
Dipole, Da:	6.21
IP(EA), eV:	-8.66(-0.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(3-iodophenyl)methyl]-4-methyl-8-(trifluoromethyl)-4,5-dihydro-3H-1,2-benzothiazepine

Drug info:

PubChemData

Smile

C[C@H]1CC2=C(C=C(C=C2)C(F)(F)F)SN(C1)CC3=CC(=CC=C3)I

DOS

IR

Vibrations