Molecule

ID:41778

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁N₃O₂
Molecular Mass
217.22394
Exact Mass
217.08512661
Charge
0
InChI
InChI=1S/C11H11N3O2/c1-2-16-11(15)10-7-9(13-14-10)8-5-3-4-6-12-8/h3-7H,2H2,1H3,(H,13,14)
InChIKey
UDPAIBGYGUIPAP-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1[nH]nc(c1)c1ccccn1
Isomeric Smiles
c1(cc(n[nH]1)c1ncccc1)C(=O)OCC
Calculated Properties
JChem
Acid pKa
8.499645
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.5524633
LogD (pH = 7.4)
1.5265133
Log P
1.5589694
Molar Refractivity
58.6321
Polarizability
23.461372
Polar Surface Area
67.87
Rotatable Bonds
4
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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