Molecule

ID:59878

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₅N₃O₃
Molecular Mass
285.2979
Exact Mass
285.11134136
Charge
0
InChI
InChI=1S/C15H15N3O3/c1-3-8-4-9-11(5-10(8)19)21-14(16)12(13(9)20)15-17-6-7(2)18-15/h4-6,19H,3,16H2,1-2H3,(H,17,18)
InChIKey
YUKKBSGKGQAZTH-UHFFFAOYSA-N
Canonic Smiles
CCc1cc2c(cc1O)oc(c(c2=O)c1[nH]cc(n1)C)N
Isomeric Smiles
c1(c2nc(c[nH]2)C)c(oc2c(c1=O)cc(c(c2)O)CC)N
Calculated Properties
JChem
Acid pKa
5.5260644
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
1.556716
LogD (pH = 7.4)
0.15444283
Log P
1.8812388
Molar Refractivity
87.3228
Polarizability
29.221882
Polar Surface Area
101.23
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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