Molecule

ID:115145

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉NO₃S
Molecular Mass
247.26976
Exact Mass
247.03031415
Charge
0
InChI
InChI=1S/C12H9NO3S/c1-7-13-9(12(15)16)11(17-7)10(14)8-5-3-2-4-6-8/h2-6H,1H3,(H,15,16)
InChIKey
PBDDMVVRMQQXMG-UHFFFAOYSA-N
Canonic Smiles
Cc1nc(c(s1)C(=O)c1ccccc1)C(=O)O
Isomeric Smiles
c1(c(sc(n1)C)C(=O)c1ccccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.226606
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.13697737
LogD (pH = 7.4)
-1.0505267
Log P
2.3903291
Molar Refractivity
62.9509
Polarizability
23.933584
Polar Surface Area
67.26
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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