Molecule

ID:60199

General Information
Structure
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Molecular Formula
C₁₄H₁₁N
Molecular Mass
193.24384
Exact Mass
193.08914936
Charge
0
InChI
InChI=1S/C14H11N/c1-12-6-5-9-14(15-12)11-10-13-7-3-2-4-8-13/h2-9H,1H3
InChIKey
NEWKHUASLBMWRE-UHFFFAOYSA-N
Canonic Smiles
Cc1cccc(n1)C#Cc1ccccc1
Isomeric Smiles
c1c(nc(cc1)C#Cc1ccccc1)C
Calculated Properties
JChem
LogD (pH = 7.4)
3.39
LogD (pH = 5.5)
3.39
Log P
3.39
Rotatable Bonds
2
H Donor
0
H Acceptors
1
Lipinski's Rule of Five
true
Acid pKa
3.76
Polar Surface Area
12.89
Polarizability
22.75
Molar Refractivity
55.96
LOG S
-3.23
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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