Molecule

ID:124517

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₃N₃O₃
Molecular Mass
283.28202
Exact Mass
283.09569129
Charge
0
InChI
InChI=1S/C15H13N3O3/c1-21-12-6-4-11(5-7-12)18-14(17-8-2-3-9-17)13(10-16-18)15(19)20/h2-10H,1H3,(H,19,20)
InChIKey
OTORYOLFRODARE-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)n1ncc(c1n1cccc1)C(=O)O
Isomeric Smiles
c1(c(cnn1c1ccc(cc1)OC)C(=O)O)n1cccc1
Calculated Properties
JChem
Acid pKa
3.437105
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.37961787
LogD (pH = 7.4)
-1.7910064
Log P
1.5278203
Molar Refractivity
87.1448
Polarizability
29.563766
Polar Surface Area
69.28
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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