Molecule
ID:123498
General Information
Molecular Formula
C₁₁H₁₄N₄O₄
Molecular Mass
266.25326
Exact Mass
266.10150495
Charge
0
InChI
InChI=1S/C11H14N4O4/c1-6-7(3-4-9(16)17)10(18)15-11(12-6)13-8(14-15)5-19-2/h3-5H2,1-2H3,(H,16,17)(H,12,13,14)
InChIKey
IAWJEVIMAAERBL-UHFFFAOYSA-N
Canonic Smiles
COCc1nn2c(n1)[nH]c(c(c2=O)CCC(=O)O)C
Isomeric Smiles
n12c(nc(n2)COC)[nH]c(c(c1=O)CCC(=O)O)C
Calculated Properties
JChem
Acid pKa
3.4553115
H Acceptors
7
H Donor
2
LogD (pH = 5.5)
-1.2174083
LogD (pH = 7.4)
-2.613171
Log P
0.8190124
Molar Refractivity
68.3424
Polarizability
24.437174
Polar Surface Area
106.34
Rotatable Bonds
5
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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