Molecule

ID:11079

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁NO₃S
Molecular Mass
261.29634
Exact Mass
261.04596422
Charge
0
InChI
InChI=1S/C13H11NO3S/c15-12(8-11-2-1-7-18-11)14-10-5-3-9(4-6-10)13(16)17/h1-7H,8H2,(H,14,15)(H,16,17)
InChIKey
FEUPGOFYXFJWIT-UHFFFAOYSA-N
Canonic Smiles
O=C(Cc1cccs1)Nc1ccc(cc1)C(=O)O
Isomeric Smiles
C(=O)(Cc1sccc1)Nc1ccc(C(=O)O)cc1
Calculated Properties
JChem
Acid pKa
4.159758
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.258918
LogD (pH = 7.4)
-0.44466963
Log P
2.6157603
Molar Refractivity
69.789
Polarizability
25.819527
Polar Surface Area
66.4
Rotatable Bonds
4
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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