Molecule
ID:119778
General Information
Molecular Formula
C₁₂H₁₂O₆
Molecular Mass
252.22008
Exact Mass
252.0633881
Charge
0
InChI
InChI=1S/C12H12O6/c1-16-7-4-3-6-8(5-9(13)14)18-12(15)10(6)11(7)17-2/h3-4,8H,5H2,1-2H3,(H,13,14)
InChIKey
KAZZPXMHIZJNFS-UHFFFAOYSA-N
Canonic Smiles
COc1c(OC)ccc2c1C(=O)OC2CC(=O)O
Isomeric Smiles
c12C(=O)OC(c1ccc(c2OC)OC)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.3471227
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.1506761
LogD (pH = 7.4)
-2.4283144
Log P
0.98737067
Molar Refractivity
60.0185
Polarizability
23.391605
Polar Surface Area
82.06
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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