Geometry & MOs

Info

ID:	46497
PubChem CID:	10524732
Reduced:	SF2N3O3C18H19 (1)
Stoich.:	AB2C3D3E18F19 (1)
Weight, g/mol:	395.17012
ΔH_f, kcal/mol:	-166.64
Dipole, Da:	13.11
IP(EA), eV:	-8.98(-1.55)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3R)-5-(3-methylbutyl)-3-(3-methylsulfanylpropylamino)-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxamide

Drug info:

PubChemData

Smile

C1CN(CCC1CN)C2=C(C=C3C(=C2)N4C(SC4=C(C3=O)C(=O)O)CF)F

DOS

IR

Vibrations