Molecule

ID:17762

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃N₃O₃
Molecular Mass
247.24992
Exact Mass
247.09569129
Charge
0
InChI
InChI=1S/C12H13N3O3/c1-3-18-10-7-5-4-6-9(10)15-8(2)11(12(16)17)13-14-15/h4-7H,3H2,1-2H3,(H,16,17)
InChIKey
RWBSJSOLKFXQGX-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccccc1n1nnc(c1C)C(=O)O
Isomeric Smiles
n1(c2c(cccc2)OCC)c(c(nn1)C(=O)O)C
Calculated Properties
JChem
Acid pKa
2.847433
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.47958207
LogD (pH = 7.4)
-1.3698673
Log P
2.1203198
Molar Refractivity
66.0224
Polarizability
25.020922
Polar Surface Area
77.24
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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