Molecule

ID:42934

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃N₃O
Molecular Mass
227.26182
Exact Mass
227.10586205
Charge
0
InChI
InChI=1S/C13H13N3O/c1-13(2,3)12-15-11(17-16-12)10-6-4-9(8-14)5-7-10/h4-7H,1-3H3
InChIKey
XJCNCHBSTYIKSH-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(cc1)c1onc(n1)C(C)(C)C
Isomeric Smiles
n1c(noc1c1ccc(C#N)cc1)C(C)(C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.9861379
LogD (pH = 7.4)
3.986138
Log P
3.986138
Molar Refractivity
75.8241
Polarizability
24.830261
Polar Surface Area
62.71
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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