Molecule
ID:122192
General Information
Molecular Formula
C₁₃H₁₁N₃O₂
Molecular Mass
241.24534
Exact Mass
241.08512661
Charge
0
InChI
InChI=1S/C13H11N3O2/c1-8-9(6-14-15-8)7-16-12(17)10-4-2-3-5-11(10)13(16)18/h2-6H,7H2,1H3,(H,14,15)
InChIKey
HDKHFSZTKGBPKW-UHFFFAOYSA-N
Canonic Smiles
O=C1N(Cc2cn[nH]c2C)C(=O)c2c1cccc2
Isomeric Smiles
N1(C(=O)c2c(C1=O)cccc2)Cc1c([nH]nc1)C
Calculated Properties
JChem
Acid pKa
14.318855
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1449977
LogD (pH = 7.4)
1.1453135
Log P
1.1453176
Molar Refractivity
67.6612
Polarizability
24.16183
Polar Surface Area
66.06
Rotatable Bonds
2
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
No Data Available
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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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