Molecule
ID:123228
General Information
Molecular Formula
C₁₁H₁₃N₃O₃
Molecular Mass
235.23922
Exact Mass
235.09569129
Charge
0
InChI
InChI=1S/C11H13N3O3/c1-11(2,3)5-4-6(10(16)17)12-8-7(5)9(15)14-13-8/h4H,1-3H3,(H,16,17)(H2,12,13,14,15)
InChIKey
PSQSJSAXCABIEI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(c2c(n1)[nH][nH]c2=O)C(C)(C)C
Isomeric Smiles
c12c(nc(cc1C(C)(C)C)C(=O)O)[nH][nH]c2=O
Calculated Properties
JChem
Acid pKa
1.5037074
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
1.2036983
LogD (pH = 7.4)
-0.4250788
Log P
1.7813715
Molar Refractivity
62.4657
Polarizability
22.396551
Polar Surface Area
91.32
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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