Molecule

ID:18570

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁N₃O₂
Molecular Mass
217.22394
Exact Mass
217.08512661
Charge
0
InChI
InChI=1S/C11H11N3O2/c1-7-5-3-4-6-9(7)14-8(2)10(11(15)16)12-13-14/h3-6H,1-2H3,(H,15,16)
InChIKey
FPTQZFMOMJCRLY-UHFFFAOYSA-N
Canonic Smiles
Cc1ccccc1n1nnc(c1C)C(=O)O
Isomeric Smiles
n1(nnc(c1C)C(=O)O)c1c(C)cccc1
Calculated Properties
JChem
Acid pKa
2.8476844
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.1650922
LogD (pH = 7.4)
-1.0555625
Log P
2.4346044
Molar Refractivity
59.8518
Polarizability
22.40271
Polar Surface Area
68.01
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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