Molecule
ID:101044
General Information
Molecular Formula
C₁₄H₉N
Molecular Mass
191.22796
Exact Mass
191.07349929
Charge
0
InChI
InChI=1S/C14H9N/c15-9-12-6-3-5-11-8-10-4-1-2-7-13(10)14(11)12/h1-7H,8H2
InChIKey
BBMULSUBOPFDIT-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cccc2c1c1ccccc1C2
Isomeric Smiles
c12c(Cc3c1cccc3)cccc2C#N
Calculated Properties
JChem
Acid pKa
16.926123
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.5951157
LogD (pH = 7.4)
3.5951157
Log P
3.5951157
Molar Refractivity
60.595
Polarizability
24.279503
Polar Surface Area
23.79
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
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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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