Molecule

ID:82127

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂O₆
Molecular Mass
252.22008
Exact Mass
252.0633881
Charge
0
InChI
InChI=1S/C12H12O6/c1-17-10-6-8(3-5-11(13)14)2-4-9(10)18-7-12(15)16/h2-6H,7H2,1H3,(H,13,14)(H,15,16)
InChIKey
RHRIRYSPYQSUMQ-UHFFFAOYSA-N
Canonic Smiles
COc1cc(/C=C/C(=O)O)ccc1OCC(=O)O
Isomeric Smiles
O(c1c(cc(cc1)/C=C/C(=O)O)OC)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.352521
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-2.231953
LogD (pH = 7.4)
-5.2422276
Log P
1.298727
Molar Refractivity
62.0709
Polarizability
23.703749
Polar Surface Area
93.06
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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