Molecule

ID:30095

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉NO₃S
Molecular Mass
247.26976
Exact Mass
247.03031415
Charge
0
InChI
InChI=1S/C12H9NO3S/c14-11(10-2-1-7-17-10)13-9-5-3-8(4-6-9)12(15)16/h1-7H,(H,13,14)(H,15,16)
InChIKey
MFWXTLPJAFKOSC-UHFFFAOYSA-N
Canonic Smiles
O=C(c1cccs1)Nc1ccc(cc1)C(=O)O
Isomeric Smiles
C(=O)(c1sccc1)Nc1ccc(C(=O)O)cc1
Calculated Properties
JChem
Acid pKa
4.1519732
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.271355
LogD (pH = 7.4)
-0.43000647
Log P
2.6355948
Molar Refractivity
65.7376
Polarizability
23.986012
Polar Surface Area
66.4
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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