Molecule
ID:33465
General Information
Molecular Formula
C₁₃H₁₆N₄O₂
Molecular Mass
260.29174
Exact Mass
260.12732577
Charge
0
InChI
InChI=1S/C13H16N4O2/c1-2-6-15-8-11-16-13(17-19-11)10-5-3-4-9(7-10)12(14)18/h3-5,7,15H,2,6,8H2,1H3,(H2,14,18)
InChIKey
SSRBVENDMFAUHG-UHFFFAOYSA-N
Canonic Smiles
CCCNCc1onc(n1)c1cccc(c1)C(=O)N
Isomeric Smiles
n1c(noc1CNCCC)c1cc(C(=O)N)ccc1
Calculated Properties
JChem
Acid pKa
14.254695
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.67116797
LogD (pH = 7.4)
1.0141306
Log P
1.4600527
Molar Refractivity
83.0112
Polarizability
27.446161
Polar Surface Area
94.04
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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