Molecule

ID:54302

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅N₃O₂
Molecular Mass
245.2771
Exact Mass
245.11642674
Charge
0
InChI
InChI=1S/C13H15N3O2/c1-2-3-9-14-12(17)11-15-13(18-16-11)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3,(H,14,17)
InChIKey
FHTSGFXHELYMMC-UHFFFAOYSA-N
Canonic Smiles
CCCCNC(=O)c1noc(n1)c1ccccc1
Isomeric Smiles
c1(C(=O)NCCCC)nc(on1)c1ccccc1
Calculated Properties
JChem
Acid pKa
13.38758
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.8198562
LogD (pH = 7.4)
2.819856
Log P
2.8198562
Molar Refractivity
79.2853
Polarizability
25.935848
Polar Surface Area
68.02
Rotatable Bonds
5
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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