Geometry & MOs

Info

ID:	424665
PubChem CID:	135123549
Reduced:	N3C9H10 (2)
Stoich.:	A3B9C10 (2)
Weight, g/mol:	261.079905
ΔH_f, kcal/mol:	72.51
Dipole, Da:	3.16
IP(EA), eV:	-7.77(0.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4S)-4-ethyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1,2-benzothiazepine

Drug info:

PubChemData

Smile

C1=CC(=CC=C1N)NC2=CC(=C(C=C2N)N)NC3=CC=C(C=C3)N

DOS

IR

Vibrations