Molecule

ID:12871

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃NO₂
Molecular Mass
215.24782
Exact Mass
215.09462866
Charge
0
InChI
InChI=1S/C13H13NO2/c1-3-10-8(2)12(13(15)16)9-6-4-5-7-11(9)14-10/h4-7H,3H2,1-2H3,(H,15,16)
InChIKey
DWQIFUQLSDIOAR-UHFFFAOYSA-N
Canonic Smiles
CCc1nc2ccccc2c(c1C)C(=O)O
Isomeric Smiles
c1c2c(ccc1)c(c(c(n2)CC)C)C(=O)O
Calculated Properties
JChem
Acid pKa
2.4410706
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.0304983
LogD (pH = 7.4)
-0.27227867
Log P
2.6396868
Molar Refractivity
61.4951
Polarizability
24.65016
Polar Surface Area
50.19
Rotatable Bonds
2
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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