Molecule

ID:86351

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅N₃O
Molecular Mass
229.2777
Exact Mass
229.12151212
Charge
0
InChI
InChI=1S/C13H15N3O/c1-8-10(5-11(17-8)13(2,3)4)12-9(6-14)7-15-16-12/h5,7H,1-4H3,(H,15,16)
InChIKey
KJVCEHXCWNIOLG-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c[nH]nc1c1cc(oc1C)C(C)(C)C
Isomeric Smiles
o1c(c(c2n[nH]cc2C#N)cc1C(C)(C)C)C
Calculated Properties
JChem
Acid pKa
12.980068
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.971453
LogD (pH = 7.4)
2.9714646
Log P
2.9714658
Molar Refractivity
66.4377
Polarizability
25.849648
Polar Surface Area
65.61
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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