Molecule

ID:59191

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀O₃
Molecular Mass
178.1846
Exact Mass
178.06299418
Charge
0
InChI
InChI=1S/C10H10O3/c11-9(10(12)13)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,13)
InChIKey
PPKAIMDMNWBOKN-UHFFFAOYSA-N
Canonic Smiles
O=C(C(=O)O)CCc1ccccc1
Isomeric Smiles
c1cccc(c1)CCC(=O)C(=O)O
Calculated Properties
JChem
Acid pKa
3.4666967
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.32109126
LogD (pH = 7.4)
-1.0402908
Log P
2.3447824
Molar Refractivity
47.3126
Polarizability
18.290834
Polar Surface Area
54.37
Rotatable Bonds
4
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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