Molecule

ID:28609

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₅N₃O₃
Molecular Mass
285.2979
Exact Mass
285.11134136
Charge
0
InChI
InChI=1S/C15H15N3O3/c1-9-13(10-5-3-2-4-6-10)14-16-15(21)11(7-12(19)20)8-18(14)17-9/h2-6,11H,7-8H2,1H3,(H,16,21)(H,19,20)
InChIKey
CRPHFWBKLXOYDO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC1Cn2nc(c(c2NC1=O)c1ccccc1)C
Isomeric Smiles
c12n(nc(c1c1ccccc1)C)CC(C(=O)N2)CC(=O)O
Calculated Properties
JChem
Acid pKa
4.12391
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.29069152
LogD (pH = 7.4)
-1.9791771
Log P
0.985916
Molar Refractivity
87.7866
Polarizability
30.040365
Polar Surface Area
84.22
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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