Molecule

ID:89400

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀O₃
Molecular Mass
166.1739
Exact Mass
166.06299418
Charge
0
InChI
InChI=1S/C9H10O3/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)
InChIKey
JACRWUWPXAESPB-UHFFFAOYSA-N
Canonic Smiles
OCC(c1ccccc1)C(=O)O
Isomeric Smiles
OCC(c1ccccc1)C(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-2.09
LogD (pH = 5.5)
-0.35
Log P
0.87
Rotatable Bonds
3
H Donor
2
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
4.30
Polar Surface Area
57.53
Polarizability
16.64
Molar Refractivity
43.71
LOG S
-0.76
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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