Molecule

ID:58993

General Information
Structure
Molecular Formula
C₁₀H₁₁N₃O₂
Molecular Mass
205.21324
Exact Mass
205.08512661
Charge
0
InChI
InChI=1S/C10H11N3O2/c1-15-7-2-3-8-6(4-7)5-9(12-8)10(14)13-11/h2-5,12H,11H2,1H3,(H,13,14)
InChIKey
NOSSGTXJQVVKLE-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1cc2c([nH]1)ccc(c2)OC
Isomeric Smiles
c1(ccc2[nH]c(cc2c1)C(=O)NN)OC
Calculated Properties
JChem
Acid pKa
12.504973
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
0.38745654
LogD (pH = 7.4)
0.3884861
Log P
0.38850227
Molar Refractivity
57.0477
Polarizability
22.309366
Polar Surface Area
80.14
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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