Molecule

ID:14210

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃N₃O₂
Molecular Mass
231.25052
Exact Mass
231.10077667
Charge
0
InChI
InChI=1S/C12H13N3O2/c1-7-5-8(2)15(14-7)11-4-3-9(13)6-10(11)12(16)17/h3-6H,13H2,1-2H3,(H,16,17)
InChIKey
PAVFCABVTRSAIV-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(c(c1)C(=O)O)n1nc(cc1C)C
Isomeric Smiles
c1(n2c(cc(n2)C)C)c(cc(cc1)N)C(=O)O
Calculated Properties
JChem
Acid pKa
2.898314
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.23983814
LogD (pH = 7.4)
-1.6858892
Log P
-0.02236957
Molar Refractivity
66.1175
Polarizability
24.399153
Polar Surface Area
81.14
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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