Molecule
ID:123622
General Information
Molecular Formula
C₁₀H₁₁N₃O₂
Molecular Mass
205.21324
Exact Mass
205.08512661
Charge
0
InChI
InChI=1S/C10H11N3O2/c14-10(15)6-3-5-9-12-11-8-4-1-2-7-13(8)9/h1-2,4,7H,3,5-6H2,(H,14,15)
InChIKey
UHLKIVSJCCBXFD-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCc1nnc2n1cccc2
Isomeric Smiles
n12c(nnc1CCCC(=O)O)cccc2
Calculated Properties
JChem
Acid pKa
4.046062
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.2860103
LogD (pH = 7.4)
-2.9478507
Log P
0.08365866
Molar Refractivity
56.0876
Polarizability
20.325596
Polar Surface Area
67.49
Rotatable Bonds
4
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
No Data Available
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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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