Molecule
ID:69508
General Information
Molecular Formula
C₈H₅N₃
Molecular Mass
143.1454
Exact Mass
143.04834718
Charge
0
InChI
InChI=1S/C8H5N3/c9-5-8-6-3-1-2-4-7(6)10-11-8/h1-4H,(H,10,11)
InChIKey
REHRQXVEAXFIML-UHFFFAOYSA-N
Canonic Smiles
N#Cc1n[nH]c2c1cccc2
Isomeric Smiles
[nH]1nc(c2ccccc12)C#N
Calculated Properties
JChem
Acid pKa
10.136491
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.5382441
LogD (pH = 7.4)
1.5374777
Log P
1.5382543
Molar Refractivity
41.4227
Polarizability
16.50171
Polar Surface Area
52.47
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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