Molecule

ID:16618

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₀N₂O₂S
Molecular Mass
258.2957
Exact Mass
258.04629857
Charge
0
InChI
InChI=1S/C13H10N2O2S/c1-8-2-4-10-11(6-8)15-13(14-10)18-12-5-3-9(7-16)17-12/h2-7H,1H3,(H,14,15)
InChIKey
SMYSLMXDOBVUIC-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(o1)Sc1nc2c([nH]1)cc(cc2)C
Isomeric Smiles
c12c(nc([nH]1)Sc1oc(cc1)C=O)ccc(c2)C
Calculated Properties
JChem
Acid pKa
10.018058
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.497175
LogD (pH = 7.4)
3.5069103
Log P
3.5079648
Molar Refractivity
70.3953
Polarizability
27.83231
Polar Surface Area
58.89
Rotatable Bonds
3
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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