Molecule
ID:123051
General Information
Molecular Formula
C₁₆H₁₃N₃O₂
Molecular Mass
279.29332
Exact Mass
279.10077667
Charge
0
InChI
InChI=1S/C16H13N3O2/c20-11-13-15(17-10-12-6-2-1-3-7-12)18-14-8-4-5-9-19(14)16(13)21/h1-9,11,17H,10H2
InChIKey
ZTIBIUZXKISBKI-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c(NCc2ccccc2)nc2n(c1=O)cccc2
Isomeric Smiles
n12c(=O)c(c(nc1cccc2)NCc1ccccc1)C=O
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.6225003
LogD (pH = 7.4)
1.6225467
Log P
1.6225473
Molar Refractivity
90.4012
Polarizability
29.704262
Polar Surface Area
61.77
Rotatable Bonds
4
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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