Molecule

ID:28171

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀O₂
Molecular Mass
150.1745
Exact Mass
150.06807956
Charge
0
InChI
InChI=1S/C9H10O2/c10-9(11)8-6-4-1-2-5(3-4)7(6)8/h1-2,4-8H,3H2,(H,10,11)
InChIKey
KMROWUMWXXGKAD-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1C2C1C1CC2C=C1
Isomeric Smiles
C12C(C1C(=O)O)C1C=CC2C1
Calculated Properties
JChem
Acid pKa
4.425996
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.24792546
LogD (pH = 7.4)
-2.0081048
Log P
0.8597221
Molar Refractivity
40.3505
Polarizability
15.4071455
Polar Surface Area
37.3
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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