Molecule

ID:41495

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀O₃
Molecular Mass
166.1739
Exact Mass
166.06299418
Charge
0
InChI
InChI=1S/C9H10O3/c1-12-8-4-2-7(3-5-8)9(11)6-10/h2-5,10H,6H2,1H3
InChIKey
YTOKFOPFITZGDM-UHFFFAOYSA-N
Canonic Smiles
OCC(=O)c1ccc(cc1)OC
Isomeric Smiles
C(=O)(c1ccc(cc1)OC)CO
Calculated Properties
JChem
Acid pKa
13.818461
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.555974
LogD (pH = 7.4)
0.5559738
Log P
0.555974
Molar Refractivity
44.6262
Polarizability
17.208248
Polar Surface Area
46.53
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
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Molecule Details
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References
Bioactivity
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