Molecule

ID:18008

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀O₃
Molecular Mass
178.1846
Exact Mass
178.06299418
Charge
0
InChI
InChI=1S/C10H10O3/c1-2-6-13-9-5-3-4-8(7-9)10(11)12/h2-5,7H,1,6H2,(H,11,12)
InChIKey
ZMEBKXNYMWXFEX-UHFFFAOYSA-N
Canonic Smiles
C=CCOc1cccc(c1)C(=O)O
Isomeric Smiles
C(=O)(c1cc(OCC=C)ccc1)O
Calculated Properties
JChem
Acid pKa
3.8374546
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.5383778
LogD (pH = 7.4)
-1.0403732
Log P
2.2044072
Molar Refractivity
48.9401
Polarizability
18.616056
Polar Surface Area
46.53
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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