Molecule
ID:79616
General Information
Molecular Formula
C₁₀H₁₂O₂
Molecular Mass
164.20108
Exact Mass
164.08372962
Charge
0
InChI
InChI=1S/C10H12O2/c1-2-3-10(12)8-4-6-9(11)7-5-8/h4-7,11H,2-3H2,1H3
InChIKey
GFBLPULLSAPXDC-UHFFFAOYSA-N
Canonic Smiles
CCCC(=O)c1ccc(cc1)O
Isomeric Smiles
O=C(c1ccc(cc1)O)CCC
Calculated Properties
JChem
Acid pKa
7.7774167
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.3701608
LogD (pH = 7.4)
2.2215455
Log P
2.3724325
Molar Refractivity
47.6696
Polarizability
18.346733
Polar Surface Area
37.3
Rotatable Bonds
3
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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