Molecule

ID:57014

General Information
Structure
Molecular Formula
C₁₃H₁₃NO₂
Molecular Mass
215.24782
Exact Mass
215.09462866
Charge
0
InChI
InChI=1S/C13H13NO2/c1-3-9-5-4-6-10-11(13(15)16)7-8(2)14-12(9)10/h4-7H,3H2,1-2H3,(H,15,16)
InChIKey
JNKCJGCFXQNMTM-UHFFFAOYSA-N
Canonic Smiles
CCc1cccc2c1nc(C)cc2C(=O)O
Isomeric Smiles
c1cc(c2c(c1)c(cc(n2)C)C(=O)O)CC
Calculated Properties
JChem
Acid pKa
3.7342622
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.9683077
LogD (pH = 7.4)
-0.46955058
Log P
2.5808153
Molar Refractivity
61.4692
Polarizability
24.650585
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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