Molecule

ID:72060

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃N₃O₂
Molecular Mass
243.26122
Exact Mass
243.10077667
Charge
0
InChI
InChI=1S/C13H13N3O2/c1-9(2)17-11-5-3-10(4-6-11)13-15-12(7-8-14)18-16-13/h3-6,9H,7H2,1-2H3
InChIKey
IYRPYDNOACYODM-UHFFFAOYSA-N
Canonic Smiles
N#CCc1onc(n1)c1ccc(cc1)OC(C)C
Isomeric Smiles
n1c(noc1CC#N)c1ccc(OC(C)C)cc1
Calculated Properties
JChem
Acid pKa
9.9124155
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.7378664
LogD (pH = 7.4)
2.736553
Log P
2.737883
Molar Refractivity
77.4799
Polarizability
25.443363
Polar Surface Area
71.94
Rotatable Bonds
4
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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