Geometry & MOs

Info

ID:	32795
PubChem CID:	7848490
Reduced:	Cl2N2O3H14C16 (1)
Stoich.:	A2B2C3D14E16 (1)
Weight, g/mol:	404.059756
ΔH_f, kcal/mol:	-100.82
Dipole, Da:	3.48
IP(EA), eV:	-9.41(-0.86)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@H](C(=O)NC1=CC=C(C=C1)C(=O)N)OC2=CC(=CC(=C2)Cl)Cl

DOS

IR

Vibrations