Molecule

ID:37370

General Information
Structure
MolImage
Molecular Formula
C₁₄H₉NOS₂
Molecular Mass
271.35736
Exact Mass
271.01255591
Charge
0
InChI
InChI=1S/C14H9NOS2/c16-13-12(18-14(17)15-13)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-8H,(H,15,16,17)/b12-8+
InChIKey
KHWBBJGNDBRXEW-XYOKQWHBSA-N
Canonic Smiles
SC1=NC(=O)/C(=C\c2cccc3c2cccc3)/S1
Isomeric Smiles
C\1(=C/c2c3c(ccc2)cccc3)/C(=O)N=C(S1)S
Calculated Properties
JChem
Acid pKa
6.085186
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.6281593
LogD (pH = 7.4)
2.7804837
Log P
3.7204509
Molar Refractivity
79.1199
Polarizability
31.334473
Polar Surface Area
29.43
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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