Molecule

ID:12522

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃N₃O₄
Molecular Mass
263.24932
Exact Mass
263.09060591
Charge
0
InChI
InChI=1S/C12H13N3O4/c1-4-19-12(18)10-6(2)13-9-5-8(11(16)17)14-15(9)7(10)3/h5H,4H2,1-3H3,(H,16,17)
InChIKey
FWTPIGDBKSEKSI-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(C)nc2n(c1C)nc(c2)C(=O)O
Isomeric Smiles
n12c(cc(n1)C(=O)O)nc(c(c2C)C(=O)OCC)C
Calculated Properties
JChem
Acid pKa
3.1340883
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.95180035
LogD (pH = 7.4)
-2.0687904
Log P
1.3876222
Molar Refractivity
77.1729
Polarizability
24.659548
Polar Surface Area
93.79
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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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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