Molecule
ID:124178
General Information
Molecular Formula
C₁₀H₁₁N₃O₄
Molecular Mass
237.21204
Exact Mass
237.07495585
Charge
0
InChI
InChI=1S/C10H11N3O4/c1-5-6(2-3-9(15)16)10(17)13-7(11-5)4-8(14)12-13/h4,11H,2-3H2,1H3,(H,12,14)(H,15,16)
InChIKey
ZYOAGGOMPQTXHM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1c(C)[nH]c2n(c1=O)[nH]c(=O)c2
Isomeric Smiles
n12c([nH]c(c(c1=O)CCC(=O)O)C)cc(=O)[nH]2
Calculated Properties
JChem
Acid pKa
4.120258
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-2.1006594
LogD (pH = 7.4)
-3.8381033
Log P
-0.70564485
Molar Refractivity
67.7109
Polarizability
21.455616
Polar Surface Area
98.74
Rotatable Bonds
3
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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