Molecule

ID:31059

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁N₃O₃
Molecular Mass
257.24474
Exact Mass
257.08004123
Charge
0
InChI
InChI=1S/C13H11N3O3/c1-7-15-11-8-4-2-3-5-9(8)19-12(11)13(16-7)14-6-10(17)18/h2-5H,6H2,1H3,(H,17,18)(H,14,15,16)
InChIKey
HYHCFJCCDXGIKT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CNc1nc(C)nc2c1oc1c2cccc1
Isomeric Smiles
c12c(c3c(o1)cccc3)nc(nc2NCC(=O)O)C
Calculated Properties
JChem
Acid pKa
4.494514
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.9685999
LogD (pH = 7.4)
-0.80927855
Log P
2.022084
Molar Refractivity
68.7354
Polarizability
27.53867
Polar Surface Area
88.25
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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