Molecule

ID:115339

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁N₃O
Molecular Mass
225.24594
Exact Mass
225.09021199
Charge
0
InChI
InChI=1S/C13H11N3O/c1-16-13(17)10-7-8-11(14-12(10)15-16)9-5-3-2-4-6-9/h2-8H,1H3,(H,14,15)
InChIKey
NCEBJUMSANNVLR-UHFFFAOYSA-N
Canonic Smiles
O=c1n(C)[nH]c2c1ccc(n2)c1ccccc1
Isomeric Smiles
c12c(c(=O)n([nH]1)C)ccc(n2)c1ccccc1
Calculated Properties
JChem
Acid pKa
11.094375
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.2348416
LogD (pH = 7.4)
3.2362747
Log P
3.2363803
Molar Refractivity
66.5765
Polarizability
25.468845
Polar Surface Area
45.23
Rotatable Bonds
1
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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