Molecule

ID:43047

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀O₂
Molecular Mass
150.1745
Exact Mass
150.06807956
Charge
0
InChI
InChI=1S/C9H10O2/c1-2-7-3-4-9(11)8(5-7)6-10/h3-6,11H,2H2,1H3
InChIKey
XSTCLZHMZASDDK-UHFFFAOYSA-N
Canonic Smiles
CCc1ccc(c(c1)C=O)O
Isomeric Smiles
c1(c(ccc(c1)CC)O)C=O
Calculated Properties
JChem
Acid pKa
8.716304
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.9899108
LogD (pH = 7.4)
2.9698412
Log P
2.9901729
Molar Refractivity
44.2651
Polarizability
16.42986
Polar Surface Area
37.3
Rotatable Bonds
2
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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