Molecule

ID:118713

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁NO₃S
Molecular Mass
249.28564
Exact Mass
249.04596422
Charge
0
InChI
InChI=1S/C12H11NO3S/c1-7-10(12(14)15)17-11(13-7)8-5-3-4-6-9(8)16-2/h3-6H,1-2H3,(H,14,15)
InChIKey
INVCLUFEKIDXBW-UHFFFAOYSA-N
Canonic Smiles
COc1ccccc1c1nc(c(s1)C(=O)O)C
Isomeric Smiles
c1(sc(nc1C)c1c(OC)cccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.0665212
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.016170075
LogD (pH = 7.4)
-1.046018
Log P
2.42053
Molar Refractivity
74.463
Polarizability
25.039305
Polar Surface Area
59.42
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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