Molecule

ID:35281

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃NO₃
Molecular Mass
231.24722
Exact Mass
231.08954328
Charge
0
InChI
InChI=1S/C13H13NO3/c1-8-7-12(13(16)17)9(2)14(8)10-3-5-11(15)6-4-10/h3-7,15H,1-2H3,(H,16,17)
InChIKey
ODBKIBCZAKZZCT-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(cc1)n1c(C)cc(c1C)C(=O)O
Isomeric Smiles
c1(c(n(c(c1)C)c1ccc(cc1)O)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.3852408
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.2841484
LogD (pH = 7.4)
-1.6933739
Log P
1.8223
Molar Refractivity
75.3469
Polarizability
24.764818
Polar Surface Area
62.46
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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