Geometry & MOs

Info

ID:	32780
PubChem CID:	7848288
Reduced:	SN2O4C21H22 (1)
Stoich.:	AB2C4D21E22 (1)
Weight, g/mol:	350.130028
ΔH_f, kcal/mol:	-99.48
Dipole, Da:	5.36
IP(EA), eV:	-8.85(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-oxo-2-(pentan-3-ylamino)ethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate

Drug info:

PubChemData

Smile

CC1=CC(=C(N1CC=C)C)C(=O)COC(=O)C2=CC3=C(C=C2)SCCC(=O)N3

DOS

IR

Vibrations