Geometry & MOs

Info

ID:	32839
PubChem CID:	7848841
Reduced:	NS2O3H17C18 (1)
Stoich.:	AB2C3D17E18 (1)
Weight, g/mol:	401.140927
ΔH_f, kcal/mol:	-64.79
Dipole, Da:	3.25
IP(EA), eV:	-8.66(-1.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate

Drug info:

PubChemData

Smile

CSC1=CC=C(C=C1)COC(=O)C2=CC3=C(C=C2)SCCC(=O)N3

DOS

IR

Vibrations