Molecule

ID:44793

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄O₅
Molecular Mass
238.23656
Exact Mass
238.08412355
Charge
0
InChI
InChI=1S/C12H14O5/c1-17-10-4-2-3-8(5-10)9(6-11(13)14)7-12(15)16/h2-5,9H,6-7H2,1H3,(H,13,14)(H,15,16)
InChIKey
GTUJHNHKCXMUCY-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)C(CC(=O)O)CC(=O)O
Isomeric Smiles
C(c1cc(OC)ccc1)(CC(=O)O)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.7602446
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.4976962
LogD (pH = 7.4)
-4.8483987
Log P
1.3092375
Molar Refractivity
59.2448
Polarizability
23.154491
Polar Surface Area
83.83
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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