Molecule

ID:61379

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₂N₂S
Molecular Mass
240.32348
Exact Mass
240.07211939
Charge
0
InChI
InChI=1S/C14H12N2S/c17-14-15-12-8-4-5-9-13(12)16(14)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,15,17)
InChIKey
NPCKYDJGUXAGPP-UHFFFAOYSA-N
Canonic Smiles
Sc1nc2c(n1Cc1ccccc1)cccc2
Isomeric Smiles
c1(n(c2c(n1)cccc2)Cc1ccccc1)S
Calculated Properties
JChem
Acid pKa
8.295493
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.96265
LogD (pH = 7.4)
3.934887
Log P
3.9851103
Molar Refractivity
71.9609
Polarizability
29.14623
Polar Surface Area
17.82
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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