Molecule

ID:39747

General Information
Structure
Molecular Formula
C₁₄H₁₂N₂S
Molecular Mass
240.32348
Exact Mass
240.07211939
Charge
0
InChI
InChI=1S/C14H12N2S/c1-10-2-5-12(6-3-10)17-14-7-4-11(9-15)8-13(14)16/h2-8H,16H2,1H3
InChIKey
LIHSBHCLTABYTN-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(c(c1)N)Sc1ccc(cc1)C
Isomeric Smiles
c1(Sc2ccc(cc2)C)c(cc(cc1)C#N)N
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.702498
LogD (pH = 7.4)
3.7025857
Log P
3.702587
Molar Refractivity
74.2053
Polarizability
27.715624
Polar Surface Area
49.81
Rotatable Bonds
2
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
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Molecule Details
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References
Bioactivity
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