Molecule

ID:10913

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃N₅O₂
Molecular Mass
259.26392
Exact Mass
259.10692468
Charge
0
InChI
InChI=1S/C12H13N5O2/c1-7-2-4-8(5-3-7)16-11(18)9-10(12(19)17-13)15-6-14-9/h2-6H,13H2,1H3,(H,14,15)(H,16,18)(H,17,19)
InChIKey
MBISWCGGLARJBA-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1[nH]cnc1C(=O)Nc1ccc(cc1)C
Isomeric Smiles
c1(nc[nH]c1C(=O)NN)C(=O)Nc1ccc(cc1)C
Calculated Properties
JChem
Acid pKa
6.7993593
H Acceptors
4
H Donor
4
LogD (pH = 5.5)
0.3005389
LogD (pH = 7.4)
-0.22980691
Log P
0.32009804
Molar Refractivity
72.6555
Polarizability
25.838018
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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