Molecule

ID:18055

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁N₅O₂
Molecular Mass
257.24804
Exact Mass
257.09127462
Charge
0
InChI
InChI=1S/C12H11N5O2/c1-7-8(6-14-16(7)2)10-3-4-13-11-5-9(12(18)19)15-17(10)11/h3-6H,1-2H3,(H,18,19)
InChIKey
ZKGJXIZZNSDXSY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1nn2c(c1)nccc2c1cnn(c1C)C
Isomeric Smiles
n12nc(cc1nccc2c1c(n(nc1)C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.1608877
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.4488534
LogD (pH = 7.4)
-2.565421
Log P
0.61457044
Molar Refractivity
89.7246
Polarizability
26.030437
Polar Surface Area
85.31
Rotatable Bonds
2
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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