Geometry & MOs

Info

ID:

166727

PubChem CID:

74726005

Reduced:

SN2O7H17C21 (1)

Stoich.:

AB2C7D17E21 (1)

Weight, g/mol:

463.076396

ΔHf, kcal/mol:

-147.69

Dipole, Da:

6.16

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.768604

Charge, e:

 -1

Chem-info

IUPAC name:

1-(6-fluoro-1,3-benzothiazol-2-yl)-2-(2-methoxyphenyl)-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-4-olate

Drug info:

PubChemData

Smile

CCOC(=O)C1=C(N=C(S1)N2C(C(=C(C2=O)[O-])C(=O)C3=CC=CO3)C4=CC=C(O4)C)C

DOS

IR

Vibrations