Geometry & MOs

Info

ID:	32802
PubChem CID:	7848538
Reduced:	N2S2O3H18C21 (1)
Stoich.:	A2B2C3D18E21 (1)
Weight, g/mol:	373.078407
ΔH_f, kcal/mol:	-36.79
Dipole, Da:	3.86
IP(EA), eV:	-9.01(-1.23)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C2=NC(=CS2)COC(=O)C3=CC4=C(C=C3)SCCC(=O)N4

DOS

IR

Vibrations