Molecule

ID:89323

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀O₃
Molecular Mass
166.1739
Exact Mass
166.06299418
Charge
0
InChI
InChI=1S/C9H10O3/c1-6(9(11)12)7-2-4-8(10)5-3-7/h2-6,10H,1H3,(H,11,12)/t6-/m1/s1
InChIKey
ZHMMPVANGNPCBW-ZCFIWIBFSA-N
Canonic Smiles
OC(=O)[C@@H](c1ccc(cc1)O)C
Isomeric Smiles
Oc1ccc(cc1)[C@@H](C)C(=O)O
Calculated Properties
JChem
Acid pKa
4.078091
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.41570663
LogD (pH = 7.4)
-1.2655444
Log P
1.8504151
Molar Refractivity
43.921
Polarizability
16.98153
Polar Surface Area
57.53
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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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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