Molecule

ID:60916

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇N₃O
Molecular Mass
243.30428
Exact Mass
243.13716218
Charge
0
InChI
InChI=1S/C14H17N3O/c1-8-5-6-12(9(2)7-8)16-14-15-11(4)10(3)13(18)17-14/h5-7H,1-4H3,(H2,15,16,17,18)
InChIKey
HSIFYNOROPAJKN-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c(c1)C)Nc1nc(C)c(c(=O)[nH]1)C
Isomeric Smiles
c1([nH]c(=O)c(c(n1)C)C)Nc1c(cc(cc1)C)C
Calculated Properties
JChem
Acid pKa
11.232559
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.020806
LogD (pH = 7.4)
3.0229957
Log P
3.023081
Molar Refractivity
74.7401
Polarizability
27.004711
Polar Surface Area
53.49
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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