Molecule

ID:73609

General Information
Structure
Molecular Formula
C₁₅H₁₅N₃O₂
Molecular Mass
269.2985
Exact Mass
269.11642674
Charge
0
InChI
InChI=1S/C15H15N3O2/c19-15(20)12-5-2-8-17-14(12)18-9-3-6-13(18)11-4-1-7-16-10-11/h1-2,4-5,7-8,10,13H,3,6,9H2,(H,19,20)
InChIKey
NVJUBHSJPRHLHR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccnc1N1CCCC1c1cccnc1
Isomeric Smiles
N1(c2c(cccn2)C(=O)O)C(c2cnccc2)CCC1
Calculated Properties
JChem
Acid pKa
2.4120317
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.37660822
LogD (pH = 7.4)
-0.44623432
Log P
0.34136936
Molar Refractivity
75.5663
Polarizability
28.233707
Polar Surface Area
66.32
Rotatable Bonds
3
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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