Molecule

ID:39997

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₃N₃O₂
Molecular Mass
303.31472
Exact Mass
303.10077667
Charge
0
InChI
InChI=1S/C18H13N3O2/c1-23-14-9-5-8-13(10-14)16-15(11-19)18(22)21-17(20-16)12-6-3-2-4-7-12/h2-10H,1H3,(H,20,21,22)
InChIKey
MNNMAWAAVPQIBU-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(O)nc(nc1c1cccc(c1)OC)c1ccccc1
Isomeric Smiles
c1(c(nc(nc1O)c1ccccc1)c1cc(OC)ccc1)C#N
Calculated Properties
JChem
Acid pKa
10.726606
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
4.446581
LogD (pH = 7.4)
4.4463844
Log P
4.4465833
Molar Refractivity
97.3768
Polarizability
34.759686
Polar Surface Area
79.03
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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