Molecule

ID:37096

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃N₃O₃
Molecular Mass
247.24992
Exact Mass
247.09569129
Charge
0
InChI
InChI=1S/C12H13N3O3/c1-3-12(2)11(18)14-9(15-12)8-7(10(16)17)5-4-6-13-8/h4-6H,3H2,1-2H3,(H,16,17)(H,14,15,18)
InChIKey
BXOKENWBKGSFEL-UHFFFAOYSA-N
Canonic Smiles
CCC1(C)N=C(NC1=O)c1ncccc1C(=O)O
Isomeric Smiles
n1cccc(c1C1=NC(C(=O)N1)(C)CC)C(=O)O
Calculated Properties
JChem
Acid pKa
3.6558623
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.7565963
LogD (pH = 7.4)
-2.2285364
Log P
1.0999744
Molar Refractivity
63.5555
Polarizability
24.079071
Polar Surface Area
91.65
Rotatable Bonds
3
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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