Molecule

ID:83891

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁N₃O₂
Molecular Mass
241.24534
Exact Mass
241.08512661
Charge
0
InChI
InChI=1S/C13H11N3O2/c14-12(17)13(10-6-2-4-8-16-10)11(18-13)9-5-1-3-7-15-9/h1-8,11H,(H2,14,17)
InChIKey
DLLZKCBZWSVKRH-UHFFFAOYSA-N
Canonic Smiles
NC(=O)C1(OC1c1ccccn1)c1ccccn1
Isomeric Smiles
O1C(C1c1ccccn1)(c1ncccc1)C(=O)N
Calculated Properties
JChem
Acid pKa
14.653815
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.5973227
LogD (pH = 7.4)
0.6047639
Log P
0.6048593
Molar Refractivity
62.4228
Polarizability
24.823347
Polar Surface Area
81.4
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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