Molecule

ID:42015

General Information
Structure
MolImage
Molecular Formula
C₁₀H₇N₃
Molecular Mass
169.18268
Exact Mass
169.06399724
Charge
0
InChI
InChI=1S/C10H7N3/c11-6-9(7-12)10(13)8-4-2-1-3-5-8/h1-5H,13H2
InChIKey
OPDQNNKNESHBCX-UHFFFAOYSA-N
Canonic Smiles
N#CC(=C(c1ccccc1)N)C#N
Isomeric Smiles
C(=C(c1ccccc1)N)(C#N)C#N
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.7818324
LogD (pH = 7.4)
0.7818326
Log P
0.7818326
Molar Refractivity
50.6426
Polarizability
18.338081
Polar Surface Area
73.6
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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