Molecule

ID:37359

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉NO₃S₂
Molecular Mass
279.33476
Exact Mass
279.00238515
Charge
0
InChI
InChI=1S/C12H9NO3S2/c1-16-11(15)8-4-2-7(3-5-8)6-9-10(14)13-12(17)18-9/h2-6H,1H3,(H,13,14,17)/b9-6+
InChIKey
JGFXKXPPIIPAFJ-RMKNXTFCSA-N
Canonic Smiles
COC(=O)c1ccc(cc1)/C=C\1/SC(=NC1=O)S
Isomeric Smiles
C\1(=C/c2ccc(cc2)C(=O)OC)/C(=O)N=C(S1)S
Calculated Properties
JChem
Acid pKa
5.715938
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.546706
LogD (pH = 7.4)
1.692382
Log P
2.734451
Molar Refractivity
74.695
Polarizability
28.22516
Polar Surface Area
55.73
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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