Molecule

ID:42008

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉N₃O
Molecular Mass
199.20866
Exact Mass
199.07456192
Charge
0
InChI
InChI=1S/C11H9N3O/c12-6-9(7-13)11(14)8-15-10-4-2-1-3-5-10/h1-5H,8,14H2
InChIKey
JNWQSNNVABDVPK-UHFFFAOYSA-N
Canonic Smiles
N#CC(=C(COc1ccccc1)N)C#N
Isomeric Smiles
C(=C(COc1ccccc1)N)(C#N)C#N
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.701409
LogD (pH = 7.4)
0.7014091
Log P
0.7014091
Molar Refractivity
56.5822
Polarizability
20.795115
Polar Surface Area
82.83
Rotatable Bonds
3
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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