Molecule
ID:122454
General Information
Molecular Formula
C₁₃H₁₃N₃O₃
Molecular Mass
259.26062
Exact Mass
259.09569129
Charge
0
InChI
InChI=1S/C13H13N3O3/c14-11-10(8-17)12(18)15-13(19)16(11)7-6-9-4-2-1-3-5-9/h1-5,8H,6-7,14H2,(H,15,18,19)
InChIKey
SWCKHMLRNFNHDL-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c(=O)[nH]c(=O)n(c1N)CCc1ccccc1
Isomeric Smiles
n1(c(c(c(=O)[nH]c1=O)C=O)N)CCc1ccccc1
Calculated Properties
JChem
Acid pKa
9.133941
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.3087485
LogD (pH = 7.4)
0.30109617
Log P
0.30894688
Molar Refractivity
78.3185
Polarizability
25.916553
Polar Surface Area
92.5
Rotatable Bonds
4
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
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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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