Geometry & MOs

Info

ID:	166722
PubChem CID:	74724586
Reduced:	F2O2N3C24H28 (1)
Stoich.:	A2B2C3D24E28 (1)
Weight, g/mol:	485.149481
ΔH_f, kcal/mol:	-86.87
Dipole, Da:	15.41
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.021137
Charge, e:	-1

Chem-info

IUPAC name:

3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(3-morpholin-4-ylpropyl)-2-(3-nitrophenyl)-5-oxo-2H-pyrrol-4-olate

Drug info:

PubChemData

Smile

CCC[NH+]1CCC2(CC1)N3C(CC(=N3)C4=CC=C(C=C4)OC(F)F)C5=CC=CC=C5O2

DOS

IR

Vibrations