Molecule

ID:134605

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀O₂
Molecular Mass
153.15246451
Exact Mass
153.07814407
Charge
0
InChI
InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)/i6+1,7+1,9+1
InChIKey
XMIIGOLPHOKFCH-BTEJHIBWSA-N
Canonic Smiles
O[13C](=O)[13CH2][13CH2]c1ccccc1
Isomeric Smiles
c1ccc(cc1)[13CH2][13CH2][13C](=O)O
Calculated Properties
JChem
Acid pKa
4.728925
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.2172801
LogD (pH = 7.4)
-0.56008494
Log P
2.0555627
Molar Refractivity
41.9666
Polarizability
16.359596
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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