Molecule

ID:88442

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀O₃
Molecular Mass
166.1739
Exact Mass
166.06299418
Charge
0
InChI
InChI=1S/C9H10O3/c1-6-3-4-7(8(10)5-6)9(11)12-2/h3-5,10H,1-2H3
InChIKey
UITFCFWKYAOJEJ-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(cc1O)C
Isomeric Smiles
O(C(=O)c1c(cc(cc1)C)O)C
Calculated Properties
Provided by Enamine
CLogP
2.83
H Donor
1
Polar Surface Area
46.53
Rotatable Bonds
2
JChem
Polar Surface Area
46.53
H Donor
1
H Acceptors
2
Rotatable Bonds
2
Lipinski's Rule of Five
true
Log P
2.84
LogD (pH = 5.5)
2.84
LogD (pH = 7.4)
2.83
Acid pKa
9.83
Molar Refractivity
45.11
Polarizability
17.13
LOG S
-1.82
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
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References
Bioactivity
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