Geometry & MOs

Info

ID:	159964
PubChem CID:	57304198
Reduced:	SO3F6H9C15 (1)
Stoich.:	AB3C6D9E15 (1)
Weight, g/mol:	288.147393
ΔH_f, kcal/mol:	-365.74
Dipole, Da:	3.9
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.763354
Charge, e:	0

Chem-info

IUPAC name:

3-[4-[2-(2,5-dihydroxypyrrol-1-yl)ethylamino]-2-methylphenyl]propanal

Drug info:

PubChemData

Smile

C1=CC(=CC=C1OCC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)S(=O)[O-]

DOS

IR

Vibrations