Molecule
ID:11510
General Information
Molecular Formula
C₁₃H₁₃NO₂
Molecular Mass
215.24782
Exact Mass
215.09462866
Charge
0
InChI
InChI=1S/C13H13NO2/c15-13(16)8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12/h5-7,14H,1-4H2,(H,15,16)
InChIKey
OWQQDAGRTDUORV-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc2c(c1)c1CCCCc1[nH]2
Isomeric Smiles
[nH]1c2c(c3c1ccc(c3)C(=O)O)CCCC2
Calculated Properties
JChem
Acid pKa
3.9744394
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.0804198
LogD (pH = 7.4)
-0.38605863
Log P
2.9459386
Molar Refractivity
61.9144
Polarizability
24.337805
Polar Surface Area
53.09
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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