Geometry & MOs

Info

ID:	135333
PubChem CID:	51852506
Reduced:	IN2O3C17H28 (1)
Stoich.:	AB2C3D17E28 (1)
Weight, g/mol:	339.043953
ΔH_f, kcal/mol:	-58.99
Dipole, Da:	19.94
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.866446
Charge, e:	-1

Chem-info

IUPAC name:

[2-(cyanomethyl)-1,1,4-trioxo-1lambda6,2-benzothiazin-3-ylidene]-phenylmethanolate

Drug info:

PubChemData

Smile

CCOC1=C(C(=CC(=C1)C[NH2+]CCCN2CCOCC2)I)OC

DOS

IR

Vibrations