Molecule
ID:36097
General Information
Molecular Formula
C₁₁H₁₃N₃O₂
Molecular Mass
219.23982
Exact Mass
219.10077667
Charge
0
InChI
InChI=1S/C11H13N3O2/c1-14-9-4-3-8(16-2)5-7(9)6-10(14)11(15)13-12/h3-6H,12H2,1-2H3,(H,13,15)
InChIKey
JYIIJINVHFLVKF-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1cc2c(n1C)ccc(c2)OC
Isomeric Smiles
n1(c(cc2c1ccc(c2)OC)C(=O)NN)C
Calculated Properties
JChem
Acid pKa
15.455251
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.6111527
LogD (pH = 7.4)
0.6121654
Log P
0.6121783
Molar Refractivity
61.9444
Polarizability
24.070309
Polar Surface Area
69.28
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
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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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