Molecule

ID:18585

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃N₃O₂
Molecular Mass
219.23982
Exact Mass
219.10077667
Charge
0
InChI
InChI=1S/C11H13N3O2/c1-6(2)14-10-9(5-12-14)8(11(15)16)4-7(3)13-10/h4-6H,1-3H3,(H,15,16)
InChIKey
FZTBEHSMFGKXNA-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(C(=O)O)c2c(n1)n(nc2)C(C)C
Isomeric Smiles
c12c(c(C(=O)O)cc(n2)C)cnn1C(C)C
Calculated Properties
JChem
Acid pKa
3.5238786
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.8376255
LogD (pH = 7.4)
-2.2363343
Log P
1.1321094
Molar Refractivity
70.0999
Polarizability
22.641726
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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