Molecule

ID:119522

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆O₂
Molecular Mass
204.26494
Exact Mass
204.11502975
Charge
0
InChI
InChI=1S/C13H16O2/c14-12-4-3-10(7-13(12)15)11-6-8-1-2-9(11)5-8/h3-4,7-9,11,14-15H,1-2,5-6H2/t8-,9+,11?/m1/s1
InChIKey
JARXDSZNTUVDEE-VFXVZZSQSA-N
Canonic Smiles
Oc1ccc(cc1O)C1C[C@@H]2C[C@H]1CC2
Isomeric Smiles
C1(c2cc(c(cc2)O)O)[C@H]2C[C@@H](C1)CC2
Calculated Properties
JChem
Acid pKa
9.470086
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.1468017
LogD (pH = 7.4)
3.1431913
Log P
3.146848
Molar Refractivity
58.9054
Polarizability
22.889997
Polar Surface Area
40.46
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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