Molecule
ID:117516
General Information
Molecular Formula
C₁₆H₁₅N₃O₂
Molecular Mass
281.3092
Exact Mass
281.11642674
Charge
0
InChI
InChI=1S/C16H15N3O2/c1-18(2)12-4-6-13(7-5-12)19-10-17-14-9-11(16(20)21)3-8-15(14)19/h3-10H,1-2H3,(H,20,21)
InChIKey
BZBXIBLSKIGCGB-UHFFFAOYSA-N
Canonic Smiles
CN(c1ccc(cc1)n1cnc2c1ccc(c2)C(=O)O)C
Isomeric Smiles
n1(cnc2c1ccc(C(=O)O)c2)c1ccc(N(C)C)cc1
Calculated Properties
JChem
Acid pKa
2.308668
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.17031156
LogD (pH = 7.4)
-0.56163645
Log P
0.19741812
Molar Refractivity
91.6469
Polarizability
32.07583
Polar Surface Area
58.36
Rotatable Bonds
3
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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