Molecule
ID:101902
General Information
Molecular Formula
C₁₀H₁₀O₃
Molecular Mass
178.1846
Exact Mass
178.06299418
Charge
0
InChI
InChI=1S/C10H10O3/c11-10(12)9-6-5-7-3-1-2-4-8(7)13-9/h1-4,9H,5-6H2,(H,11,12)
InChIKey
SFLFCQJQOIZMHF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCc2c(O1)cccc2
Isomeric Smiles
O1C(C(=O)O)CCc2c1cccc2
Calculated Properties
JChem
Acid pKa
3.6575685
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.1501792
LogD (pH = 7.4)
-1.3321017
Log P
1.9899713
Molar Refractivity
46.2617
Polarizability
18.167995
Polar Surface Area
46.53
Rotatable Bonds
1
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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