Geometry & MOs

Info

ID:	166547
PubChem CID:	74707089
Reduced:	Cl2O2N6C18H23 (1)
Stoich.:	A2B2C6D18E23 (1)
Weight, g/mol:	496.172859
ΔH_f, kcal/mol:	-3.44
Dipole, Da:	5.84
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752052
Charge, e:	1

Chem-info

IUPAC name:

diethyl-[3-[4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-5-oxo-2-thiophen-2-yl-2H-pyrrol-1-yl]propyl]azanium

Drug info:

PubChemData

Smile

C[NH+]1CCN(CC1)C2=NC3C(N2CC4=CC(=C(C=C4)Cl)Cl)C(=O)NC(=O)N3C

DOS

IR

Vibrations