Molecule
ID:121355
General Information
Molecular Formula
C₁₃H₁₃N₃O₃
Molecular Mass
259.26062
Exact Mass
259.09569129
Charge
0
InChI
InChI=1S/C13H13N3O3/c1-16-9-5-11(19-3)10(18-2)4-7(9)8-6-14-15-13(17)12(8)16/h4-6H,1-3H3,(H,15,17)
InChIKey
IWGHSQFFEMNUTC-UHFFFAOYSA-N
Canonic Smiles
COc1cc2c(cc1OC)c1c(n2C)c(=O)[nH]nc1
Isomeric Smiles
c12c(n(c3c1cc(c(c3)OC)OC)C)c(=O)[nH]nc2
Calculated Properties
JChem
Acid pKa
12.149767
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.9169853
LogD (pH = 7.4)
0.9169787
Log P
0.9169856
Molar Refractivity
70.9646
Polarizability
27.006
Polar Surface Area
64.85
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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