Molecule

ID:124137

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₄O₃
Molecular Mass
222.2007
Exact Mass
222.0752902
Charge
0
InChI
InChI=1S/C9H10N4O3/c1-5-4-7(14)13-9(10-5)11-6(12-13)2-3-8(15)16/h4H,2-3H2,1H3,(H,15,16)(H,10,11,12)
InChIKey
YYXHUFWAGNUXTE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1nn2c(n1)[nH]c(cc2=O)C
Isomeric Smiles
n12c(nc(n2)CCC(=O)O)[nH]c(cc1=O)C
Calculated Properties
JChem
Acid pKa
3.4897528
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-1.0745907
LogD (pH = 7.4)
-2.4925935
Log P
0.9286241
Molar Refractivity
57.5578
Polarizability
20.048672
Polar Surface Area
97.11
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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