Geometry & MOs

Info

ID:	166607
PubChem CID:	74716070
Reduced:	N2O3C23H31 (1)
Stoich.:	A2B3C23D31 (1)
Weight, g/mol:	473.185866
ΔH_f, kcal/mol:	-87.34
Dipole, Da:	3.07
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.118533
Charge, e:	1

Chem-info

IUPAC name:

3-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-nitrophenyl)-5-oxo-2H-pyrrol-1-yl]propyl-diethylazanium

Drug info:

PubChemData

Smile

CCOC1=CC=C(C=C1)C(=O)NCC(C2=CC=C(C=C2)OC)[NH+]3CCCCC3

DOS

IR

Vibrations