Molecule

ID:84566

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀O₃
Molecular Mass
166.1739
Exact Mass
166.06299418
Charge
0
InChI
InChI=1S/C9H10O3/c1-5-8(11)4-3-7(6(2)10)9(5)12/h3-4,11-12H,1-2H3
InChIKey
KMTLZBUHQPQFAV-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1ccc(c(c1O)C)O
Isomeric Smiles
O=C(c1ccc(c(c1O)C)O)C
Calculated Properties
JChem
Acid pKa
8.3037
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.0865066
LogD (pH = 7.4)
2.036369
Log P
2.0871842
Molar Refractivity
45.4638
Polarizability
17.0541
Polar Surface Area
57.53
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
No Data Available
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Molecule Details
References
Bioactivity
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