Molecule

ID:41928

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉N₃O
Molecular Mass
199.20866
Exact Mass
199.07456192
Charge
0
InChI
InChI=1S/C11H9N3O/c1-7-6-10-12-11(15)8-4-2-3-5-9(8)14(10)13-7/h2-6H,1H3,(H,12,15)
InChIKey
RFGCWJZOFBNOEK-UHFFFAOYSA-N
Canonic Smiles
Cc1nn2c(c1)[nH]c(=O)c1c2cccc1
Isomeric Smiles
c12n(nc(c2)C)c2c(c(=O)[nH]1)cccc2
Calculated Properties
JChem
Acid pKa
11.269298
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.3983629
LogD (pH = 7.4)
1.3983088
Log P
1.3983645
Molar Refractivity
57.74
Polarizability
21.455357
Polar Surface Area
46.92
Rotatable Bonds
0
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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