Molecule

ID:118597

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₂N₂S
Molecular Mass
252.33418
Exact Mass
252.07211939
Charge
0
InChI
InChI=1S/C15H12N2S/c18-15-16-11-14(12-7-3-1-4-8-12)17(15)13-9-5-2-6-10-13/h1-11H,(H,16,18)
InChIKey
WVWPIDMVMOHYEG-UHFFFAOYSA-N
Canonic Smiles
S=c1[nH]cc(n1c1ccccc1)c1ccccc1
Isomeric Smiles
n1(c(=S)[nH]cc1c1ccccc1)c1ccccc1
Calculated Properties
JChem
Acid pKa
9.702192
H Acceptors
0
H Donor
1
LogD (pH = 5.5)
3.7015083
LogD (pH = 7.4)
3.6995358
Log P
3.7015336
Molar Refractivity
78.6929
Polarizability
30.326021
Polar Surface Area
15.27
Rotatable Bonds
2
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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