Geometry & MOs

Info

ID:	138657
PubChem CID:	52402844
Reduced:	N2O5H9C13 (1)
Stoich.:	A2B5C9D13 (1)
Weight, g/mol:	437.093309
ΔH_f, kcal/mol:	-94.26
Dipole, Da:	9.21
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.201214
Charge, e:	-2

Chem-info

IUPAC name:

2-[4-[(Z)-[(4E)-4-[ethoxy(oxido)methylidene]-5-(4-methylphenyl)imino-3-oxothiolan-2-ylidene]methyl]phenoxy]acetate

Drug info:

PubChemData

Smile

C1=CC2=C(C(=C1)[O-])N=C(C=C2)N(CC(=O)[O-])CC(=O)[O-]

DOS

IR

Vibrations