Molecule

ID:79460

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂O₂
Molecular Mass
164.20108
Exact Mass
164.08372962
Charge
0
InChI
InChI=1S/C10H12O2/c1-2-3-8-4-6-9(7-5-8)10(11)12/h4-7H,2-3H2,1H3,(H,11,12)
InChIKey
ATZHGRNFEFVDDJ-UHFFFAOYSA-N
Canonic Smiles
CCCc1ccc(cc1)C(=O)O
Isomeric Smiles
O=C(c1ccc(cc1)CCC)O
Calculated Properties
JChem
Acid pKa
4.2445254
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.7567471
LogD (pH = 7.4)
0.030715087
Log P
3.0333874
Molar Refractivity
47.5574
Polarizability
18.09513
Polar Surface Area
37.3
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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