Molecule

ID:13138

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀O₃
Molecular Mass
178.1846
Exact Mass
178.06299418
Charge
0
InChI
InChI=1S/C10H10O3/c1-6-4-8-5-7(10(11)12)2-3-9(8)13-6/h2-3,5-6H,4H2,1H3,(H,11,12)
InChIKey
NXNQXQFRCVUXIN-UHFFFAOYSA-N
Canonic Smiles
CC1Oc2c(C1)cc(cc2)C(=O)O
Isomeric Smiles
c1(ccc2c(c1)CC(O2)C)C(=O)O
Calculated Properties
JChem
Acid pKa
4.3480706
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.7499296
LogD (pH = 7.4)
-0.9978591
Log P
1.929621
Molar Refractivity
47.5058
Polarizability
18.065516
Polar Surface Area
46.53
Rotatable Bonds
1
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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