Molecule

ID:17909

General Information
Structure
MolImage
Molecular Formula
C₇H₉NO₃
Molecular Mass
155.15126
Exact Mass
155.05824315
Charge
0
InChI
InChI=1S/C7H9NO3/c1-3-5-6(7(9)10)4(2)8-11-5/h3H2,1-2H3,(H,9,10)
InChIKey
QEBFYEKSQILKOY-UHFFFAOYSA-N
Canonic Smiles
CCc1onc(c1C(=O)O)C
Isomeric Smiles
c1(c(onc1C)CC)C(=O)O
Calculated Properties
JChem
Acid pKa
3.7590466
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.89479625
LogD (pH = 7.4)
-2.4327106
Log P
0.848828
Molar Refractivity
39.0214
Polarizability
14.134507
Polar Surface Area
63.33
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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