Molecule

ID:21894

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀O₃
Molecular Mass
166.1739
Exact Mass
166.06299418
Charge
0
InChI
InChI=1S/C9H10O3/c1-2-12-9(11)7-4-3-5-8(10)6-7/h3-6,10H,2H2,1H3
InChIKey
MWSMNBYIEBRXAL-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cccc(c1)O
Isomeric Smiles
C(=O)(c1cc(O)ccc1)OCC
Calculated Properties
JChem
Acid pKa
9.139194
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.0298665
LogD (pH = 7.4)
2.022172
Log P
2.0299654
Molar Refractivity
44.8128
Polarizability
17.203543
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
No Data Available
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Molecule Details
References
Bioactivity
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