Molecule

ID:37753

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃N₃O₂
Molecular Mass
231.25052
Exact Mass
231.10077667
Charge
0
InChI
InChI=1S/C12H13N3O2/c1-9-13-11(7-8-12(16)17)15(14-9)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,16,17)
InChIKey
QCZWDCOKZVFUKF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1nc(nn1c1ccccc1)C
Isomeric Smiles
n1(c(nc(n1)C)CCC(=O)O)c1ccccc1
Calculated Properties
JChem
Acid pKa
4.14559
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.46992782
LogD (pH = 7.4)
-1.2488782
Log P
1.842489
Molar Refractivity
63.5522
Polarizability
24.323435
Polar Surface Area
68.01
Rotatable Bonds
4
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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