Molecule

ID:14261

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₆N₂O₃
Molecular Mass
272.29914
Exact Mass
272.11609238
Charge
0
InChI
InChI=1S/C15H16N2O3/c18-14(17-8-9-2-1-5-16-7-9)12-10-3-4-11(6-10)13(12)15(19)20/h1-5,7,10-13H,6,8H2,(H,17,18)(H,19,20)
InChIKey
HXPMRMUNVRANRB-UHFFFAOYSA-N
Canonic Smiles
O=C(C1C2C=CC(C1C(=O)O)C2)NCc1cccnc1
Isomeric Smiles
C1(C2CC(C1C(=O)O)C=C2)C(=O)NCc1cccnc1
Calculated Properties
JChem
Acid pKa
3.9113553
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.1205529
LogD (pH = 7.4)
-2.7443976
Log P
-0.53081936
Molar Refractivity
73.071
Polarizability
27.890062
Polar Surface Area
79.29
Rotatable Bonds
4
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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