Molecule

ID:33461

General Information
Structure
Molecular Formula
C₁₃H₁₄N₄O₂
Molecular Mass
258.27586
Exact Mass
258.11167571
Charge
0
InChI
InChI=1S/C13H14N4O2/c14-7-11-16-13(19-17-11)12(18)15-10-6-5-8-3-1-2-4-9(8)10/h1-4,10H,5-7,14H2,(H,15,18)
InChIKey
YNUGLWPGKMFROX-UHFFFAOYSA-N
Canonic Smiles
NCc1noc(n1)C(=O)NC1CCc2c1cccc2
Isomeric Smiles
c1(nc(no1)CN)C(=O)NC1c2c(CC1)cccc2
Calculated Properties
JChem
Acid pKa
11.914884
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.5911669
LogD (pH = 7.4)
0.8541579
Log P
1.0424691
Molar Refractivity
70.3039
Polarizability
26.070358
Polar Surface Area
94.04
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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