Molecule

ID:12760

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃N₅O₂
Molecular Mass
259.26392
Exact Mass
259.10692468
Charge
0
InChI
InChI=1S/C12H13N5O2/c1-14-11(18)9-10(16-6-15-9)12(19)17-8-4-2-7(13)3-5-8/h2-6H,13H2,1H3,(H,14,18)(H,15,16)(H,17,19)
InChIKey
CNIFNMYBLJUKQF-UHFFFAOYSA-N
Canonic Smiles
CNC(=O)c1[nH]cnc1C(=O)Nc1ccc(cc1)N
Isomeric Smiles
c1(nc[nH]c1C(=O)NC)C(=O)Nc1ccc(cc1)N
Calculated Properties
JChem
Acid pKa
7.000573
H Acceptors
4
H Donor
4
LogD (pH = 5.5)
-0.5206359
LogD (pH = 7.4)
-0.9486185
Log P
-0.50209755
Molar Refractivity
72.7273
Polarizability
25.63788
Polar Surface Area
112.9
Rotatable Bonds
3
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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