Geometry & MOs

Info

ID:	143460
PubChem CID:	53212287
Reduced:	FNSO3H12C17 (1)
Stoich.:	ABCD3E12F17 (1)
Weight, g/mol:	313.077265
ΔH_f, kcal/mol:	-98.72
Dipole, Da:	7.07
IP(EA), eV:	-9.18(-1.45)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-oxo-5-propan-2-ylbenzo[b][1,4]benzothiazepine-3-carboxylic acid

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)N(C(=O)/C(=C/C(=O)O)/S2)CC3=CC=C(C=C3)F

DOS

IR

Vibrations