Molecule

ID:43790

General Information
Structure
MolImage
Molecular Formula
C₁₁H₇N₃O
Molecular Mass
197.19278
Exact Mass
197.05891186
Charge
0
InChI
InChI=1S/C11H7N3O/c12-7-8-4-5-10(14-11(8)15)9-3-1-2-6-13-9/h1-6H,(H,14,15)
InChIKey
SYIROVGISVODAH-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc([nH]c1=O)c1ccccn1
Isomeric Smiles
c1cccnc1c1[nH]c(=O)c(cc1)C#N
Calculated Properties
JChem
Acid pKa
6.740904
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.2583905
LogD (pH = 7.4)
-0.26991117
Log P
0.29480296
Molar Refractivity
56.2531
Polarizability
20.393917
Polar Surface Area
65.78
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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