Molecule

ID:36092

General Information
Structure
Molecular Formula
C₁₁H₁₃N₃O₂
Molecular Mass
219.23982
Exact Mass
219.10077667
Charge
0
InChI
InChI=1S/C11H13N3O2/c1-2-16-8-3-4-9-7(5-8)6-10(13-9)11(15)14-12/h3-6,13H,2,12H2,1H3,(H,14,15)
InChIKey
ONOLNCQRLCOPCC-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc2c(c1)cc([nH]2)C(=O)NN
Isomeric Smiles
[nH]1c(cc2c1ccc(c2)OCC)C(=O)NN
Calculated Properties
JChem
Acid pKa
12.498838
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
0.74426466
LogD (pH = 7.4)
0.74529403
Log P
0.74531025
Molar Refractivity
61.7963
Polarizability
24.151245
Polar Surface Area
80.14
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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