Geometry & MOs

Info

ID:	166656
PubChem CID:	74723088
Reduced:	N2O7C25H31 (1)
Stoich.:	A2B7C25D31 (1)
Weight, g/mol:	415.075253
ΔH_f, kcal/mol:	-196.65
Dipole, Da:	5.33
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.770976
Charge, e:	-1

Chem-info

IUPAC name:

3-(furan-2-carbonyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-5-oxo-2-phenyl-2H-pyrrol-4-olate

Drug info:

PubChemData

Smile

CC1=CC=C(O1)C2C(=C(C3=CC(=C(C=C3)OC)OC)O)C(=O)C(=O)N2CCC[NH+]4CCOCC4

DOS

IR

Vibrations