Molecule

ID:18966

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)11-8-5/h3H2,1-2H3,(H,9,10)
InChIKey
RSWFHHWVFZWIMV-UHFFFAOYSA-N
Canonic Smiles
CCc1noc(c1C(=O)O)C
Isomeric Smiles
c1(c(onc1CC)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.759233
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.7151428
LogD (pH = 7.4)
-2.2539697
Log P
1.0268415
Molar Refractivity
39.1243
Polarizability
14.1346
Polar Surface Area
63.33
Rotatable Bonds
2
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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