Molecule
ID:83104
General Information
Molecular Formula
C₈H₉NO₃
Molecular Mass
167.16196
Exact Mass
167.05824315
Charge
0
InChI
InChI=1S/C8H9NO3/c1-2-12-7-5-3-4-6(9-7)8(10)11/h3-5H,2H2,1H3,(H,10,11)
InChIKey
FKYXIGUDCJRHRB-UHFFFAOYSA-N
Canonic Smiles
CCOc1cccc(n1)C(=O)O
Isomeric Smiles
n1c(cccc1OCC)C(=O)O
Calculated Properties
JChem
Acid pKa
3.7423105
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.3377768
LogD (pH = 7.4)
-1.7619475
Log P
1.5926008
Molar Refractivity
42.3106
Polarizability
16.180485
Polar Surface Area
59.42
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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