Geometry & MOs

Info

ID:	166840
PubChem CID:	74741269
Reduced:	ClNO7H21C22 (1)
Stoich.:	ABC7D21E22 (1)
Weight, g/mol:	503.084772
ΔH_f, kcal/mol:	-183.99
Dipole, Da:	10.04
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.984449
Charge, e:	-1

Chem-info

IUPAC name:

3-(5-methylfuran-2-carbonyl)-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-oxo-2-pyridin-3-yl-2H-pyrrol-4-olate

Drug info:

PubChemData

Smile

COC1=CC(=CC(=C1OC)OC)C2C(=C(C3=CC=C(C=C3)Cl)[O-])C(=O)C(=O)N2CCO

DOS

IR

Vibrations