Molecule

ID:42006

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₁N₃O₂
Molecular Mass
253.25604
Exact Mass
253.08512661
Charge
0
InChI
InChI=1S/C14H11N3O2/c1-19-11-3-4-13-12(7-11)10(9-18)8-17(13)14-15-5-2-6-16-14/h2-9H,1H3
InChIKey
DYXNNMOTBJZTPI-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cn(c2c1cc(OC)cc2)c1ncccn1
Isomeric Smiles
n1(cc(c2c1ccc(c2)OC)C=O)c1ncccn1
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.6262745
LogD (pH = 7.4)
1.6262996
Log P
1.6263
Molar Refractivity
81.7956
Polarizability
27.76972
Polar Surface Area
57.01
Rotatable Bonds
3
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
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Molecule Details
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References
Bioactivity
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