Molecule

ID:69754

General Information
Structure
Molecular Formula
C₉H₁₀O₃
Molecular Mass
166.1739
Exact Mass
166.06299418
Charge
0
InChI
InChI=1S/C9H10O3/c1-12-9(11)8(10)7-5-3-2-4-6-7/h2-6,8,10H,1H3/t8-/m1/s1
InChIKey
ITATYELQCJRCCK-MRVPVSSYSA-N
Canonic Smiles
COC(=O)[C@@H](c1ccccc1)O
Isomeric Smiles
C(=O)([C@H](O)c1ccccc1)OC
Calculated Properties
JChem
Acid pKa
11.99351
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.0417296
LogD (pH = 7.4)
1.0417186
Log P
1.0417297
Molar Refractivity
43.4729
Polarizability
17.2403
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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