Geometry & MOs

Info

ID:	57041
PubChem CID:	22395257
Reduced:	O4C27H39 (1)
Stoich.:	A4B27C39 (1)
Weight, g/mol:	287.128334
ΔH_f, kcal/mol:	-189.22
Dipole, Da:	6.52
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.389410
Charge, e:	-1

Chem-info

IUPAC name:

4-hexyl-2,3-dihydroxynaphthalene-1-carboxylate

Drug info:

PubChemData

Smile

CCCCCCCCCCCCCCCCC1=C(C(=C(C2=CC=CC=C21)C(=O)[O-])O)O

DOS

IR

Vibrations