Molecule

ID:31061

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃N₃O₃
Molecular Mass
271.27132
Exact Mass
271.09569129
Charge
0
InChI
InChI=1S/C14H13N3O3/c1-8-16-12-9-4-2-3-5-10(9)20-13(12)14(17-8)15-7-6-11(18)19/h2-5H,6-7H2,1H3,(H,18,19)(H,15,16,17)
InChIKey
LIDJSZMSUGLTBT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCNc1nc(C)nc2c1oc1c2cccc1
Isomeric Smiles
c12c(c3c(o1)cccc3)nc(nc2NCCC(=O)O)C
Calculated Properties
JChem
Acid pKa
4.6615834
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.3096893
LogD (pH = 7.4)
-0.4750938
Log P
2.2128644
Molar Refractivity
73.4348
Polarizability
29.380215
Polar Surface Area
88.25
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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