Molecule

ID:31502

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆N₂O₃
Molecular Mass
248.27774
Exact Mass
248.11609238
Charge
0
InChI
InChI=1S/C13H16N2O3/c1-18-9-12-14-10-5-2-3-6-11(10)15(12)8-4-7-13(16)17/h2-3,5-6H,4,7-9H2,1H3,(H,16,17)
InChIKey
REWVEHLZLYFMMC-UHFFFAOYSA-N
Canonic Smiles
COCc1nc2c(n1CCCC(=O)O)cccc2
Isomeric Smiles
n1c(n(c2c1cccc2)CCCC(=O)O)COC
Calculated Properties
JChem
Acid pKa
4.22117
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.317719
LogD (pH = 7.4)
-1.3996713
Log P
0.6551129
Molar Refractivity
66.2983
Polarizability
26.89024
Polar Surface Area
64.35
Rotatable Bonds
6
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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