Molecule

ID:31236

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁N₅O₃
Molecular Mass
273.24744
Exact Mass
273.08618924
Charge
0
InChI
InChI=1S/C12H11N5O3/c1-20-8-4-2-7(3-5-8)10-6-9(11(18)19)13-12-14-15-16-17(10)12/h2-6,10H,1H3,(H,18,19)(H,13,14,16)
InChIKey
JGJDZINETHIDTQ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)C1C=C(Nc2n1nnn2)C(=O)O
Isomeric Smiles
n12c(nnn1)NC(=CC2c1ccc(cc1)OC)C(=O)O
Calculated Properties
JChem
Acid pKa
3.4720585
H Acceptors
7
H Donor
2
LogD (pH = 5.5)
-1.2552186
LogD (pH = 7.4)
-2.62027
Log P
0.7633172
Molar Refractivity
84.1321
Polarizability
25.660942
Polar Surface Area
102.16
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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