Molecule

ID:72129

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉N₃O
Molecular Mass
199.20866
Exact Mass
199.07456192
Charge
0
InChI
InChI=1S/C11H9N3O/c1-8-4-2-3-5-9(8)11-13-10(6-7-12)15-14-11/h2-5H,6H2,1H3
InChIKey
IVZIPKXZASMDLS-UHFFFAOYSA-N
Canonic Smiles
N#CCc1onc(n1)c1ccccc1C
Isomeric Smiles
n1c(noc1CC#N)c1c(C)cccc1
Calculated Properties
JChem
Acid pKa
9.9105835
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.6734788
LogD (pH = 7.4)
2.67216
Log P
2.6734958
Molar Refractivity
66.8905
Polarizability
21.002068
Polar Surface Area
62.71
Rotatable Bonds
2
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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