Molecule

ID:116378

General Information
Structure
Molecular Formula
C₁₄H₁₀N₂S
Molecular Mass
238.3076
Exact Mass
238.05646933
Charge
0
InChI
InChI=1S/C14H10N2S/c1-2-9-16-12-8-7-10-5-3-4-6-11(10)13(12)17-14(16)15/h1,3-8,15H,9H2
InChIKey
PNPIHAGWWIJBMQ-UHFFFAOYSA-N
Canonic Smiles
C#CCn1c(=N)sc2c1ccc1c2cccc1
Isomeric Smiles
c1(=N)sc2c(n1CC#C)ccc1c2cccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.2308369
LogD (pH = 7.4)
3.2412014
Log P
3.2413352
Molar Refractivity
83.4447
Polarizability
28.350662
Polar Surface Area
27.09
Rotatable Bonds
1
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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