Geometry & MOs

Info

ID:	173548
PubChem CID:	75651894
Reduced:	N2O9H25C26 (1)
Stoich.:	A2B9C25D26 (1)
Weight, g/mol:	485.084104
ΔH_f, kcal/mol:	-173.88
Dipole, Da:	9.87
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.821632
Charge, e:	-1

Chem-info

IUPAC name:

1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-oxo-3-(thiophene-2-carbonyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-4-olate

Drug info:

PubChemData

Smile

CC1=CC(=NO1)N2C(C(=C(C3=CC(=C(C=C3)OC)OC)[O-])C(=O)C2=O)C4=CC(=C(C(=C4)OC)OC)OC

DOS

IR

Vibrations