Molecule

ID:14540

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁NO₃
Molecular Mass
169.17784
Exact Mass
169.07389322
Charge
0
InChI
InChI=1S/C8H11NO3/c1-5(2)3-6-4-7(8(10)11)9-12-6/h4-5H,3H2,1-2H3,(H,10,11)
InChIKey
CHMDISUDXFJSLN-UHFFFAOYSA-N
Canonic Smiles
CC(Cc1onc(c1)C(=O)O)C
Isomeric Smiles
c1(cc(no1)C(=O)O)CC(C)C
Calculated Properties
JChem
Acid pKa
3.914775
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.24343778
LogD (pH = 7.4)
-1.3709998
Log P
1.834896
Molar Refractivity
43.2075
Polarizability
16.029287
Polar Surface Area
63.33
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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