Molecule

ID:53703

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁N₃O₂
Molecular Mass
217.22394
Exact Mass
217.08512661
Charge
0
InChI
InChI=1S/C11H11N3O2/c1-7-6-10(11(15)16)13-14(7)9-4-2-8(12)3-5-9/h2-6H,12H2,1H3,(H,15,16)
InChIKey
RWDKEGLJGZTOJR-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cc1)n1nc(cc1C)C(=O)O
Isomeric Smiles
n1c(cc(n1c1ccc(N)cc1)C)C(=O)O
Calculated Properties
JChem
Acid pKa
2.8016222
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.4558548
LogD (pH = 7.4)
-1.8404448
Log P
0.08830917
Molar Refractivity
61.154
Polarizability
22.646372
Polar Surface Area
81.14
Rotatable Bonds
2
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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