Molecule

ID:65879

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃N₃O₂
Molecular Mass
243.26122
Exact Mass
243.10077667
Charge
0
InChI
InChI=1S/C13H13N3O2/c1-13(2,3)18-12(17)16-7-6-10-11(16)5-4-9(8-14)15-10/h4-7H,1-3H3
InChIKey
VZWMSWICLZNLGA-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc2c(n1)ccn2C(=O)OC(C)(C)C
Isomeric Smiles
c1(ccc2c(n1)ccn2C(=O)OC(C)(C)C)C#N
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.4751916
LogD (pH = 7.4)
2.475192
Log P
2.475192
Molar Refractivity
64.6647
Polarizability
26.435333
Polar Surface Area
67.91
Rotatable Bonds
2
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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