Molecule

ID:14534

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄N₂O₃
Molecular Mass
246.26186
Exact Mass
246.10044232
Charge
0
InChI
InChI=1S/C13H14N2O3/c16-12(15-9-4-3-7-14-8-9)10-5-1-2-6-11(10)13(17)18/h1-4,7-8,10-11H,5-6H2,(H,15,16)(H,17,18)
InChIKey
LXJRXEHUFVTCHA-UHFFFAOYSA-N
Canonic Smiles
O=C(C1CC=CCC1C(=O)O)Nc1cccnc1
Isomeric Smiles
C1(C(CC=CC1)C(=O)O)C(=O)Nc1cccnc1
Calculated Properties
JChem
Acid pKa
3.7890246
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.58028907
LogD (pH = 7.4)
-2.1985397
Log P
0.24457188
Molar Refractivity
67.3228
Polarizability
24.93372
Polar Surface Area
79.29
Rotatable Bonds
3
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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