Molecule
ID:124894
General Information
Molecular Formula
C₁₁H₁₁N₃O₂
Molecular Mass
217.22394
Exact Mass
217.08512661
Charge
0
InChI
InChI=1S/C11H11N3O2/c1-7-10(11(15)16)8(2)14(13-7)9-5-3-4-6-12-9/h3-6H,1-2H3,(H,15,16)
InChIKey
VWEFKMQPNDCLII-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1c(C)nn(c1C)c1ccccn1
Isomeric Smiles
n1(nc(c(c1C)C(=O)O)C)c1ncccc1
Calculated Properties
JChem
Acid pKa
3.1825478
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.0206422
LogD (pH = 7.4)
-2.0478194
Log P
1.0263104
Molar Refractivity
59.5737
Polarizability
21.730013
Polar Surface Area
68.01
Rotatable Bonds
2
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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