Molecule

ID:21893

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂O₂
Molecular Mass
152.19038
Exact Mass
152.08372962
Charge
0
InChI
InChI=1S/C9H12O2/c1-6-3-8(5-10)4-7(2)9(6)11/h3-4,10-11H,5H2,1-2H3
InChIKey
ZVXBWEIAIZEPGR-UHFFFAOYSA-N
Canonic Smiles
OCc1cc(C)c(c(c1)C)O
Isomeric Smiles
c1(c(cc(cc1C)CO)C)O
Calculated Properties
JChem
Acid pKa
10.197222
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.9291649
LogD (pH = 7.4)
1.9284849
Log P
1.9291735
Molar Refractivity
44.9372
Polarizability
16.915096
Polar Surface Area
40.46
Rotatable Bonds
1
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
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Molecule Details
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References
Bioactivity
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