Molecule

ID:28563

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁N₃O₃
Molecular Mass
221.21264
Exact Mass
221.08004123
Charge
0
InChI
InChI=1S/C10H11N3O3/c1-6-3-11-13(4-6)5-8-7(2)16-12-9(8)10(14)15/h3-4H,5H2,1-2H3,(H,14,15)
InChIKey
HOPCBVGVMTZTOG-UHFFFAOYSA-N
Canonic Smiles
Cc1cnn(c1)Cc1c(C)onc1C(=O)O
Isomeric Smiles
c1(c(c(on1)C)Cn1ncc(c1)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.6840942
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.57493746
LogD (pH = 7.4)
-2.068192
Log P
1.1294649
Molar Refractivity
68.0911
Polarizability
20.474308
Polar Surface Area
81.15
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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