Geometry & MOs

Info

ID:	29559
PubChem CID:	835182
Reduced:	FNO2H18C21 (1)
Stoich.:	ABC2D18E21 (1)
Weight, g/mol:	269.123821
ΔH_f, kcal/mol:	-64.57
Dipole, Da:	5.65
IP(EA), eV:	-9.01(-0.33)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S,4R)-2-methyl-4-(4-methylphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)N(CC2=CC=CC=C2O)C(=O)C3=CC=CC=C3F

DOS

IR

Vibrations