Geometry & MOs

Info

ID:	32776
PubChem CID:	7848256
Reduced:	BrSN2O3C15H17 (1)
Stoich.:	ABC2D3E15F17 (1)
Weight, g/mol:	322.098728
ΔH_f, kcal/mol:	-93.34
Dipole, Da:	6.62
IP(EA), eV:	-9.46(-1.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C)CCC(=O)OCC(=O)NC1=C(C=C(C=C1)SC#N)Br

DOS

IR

Vibrations