Molecule

ID:3196

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₂O₅S₃
Molecular Mass
362.44496
Exact Mass
362.00648456
Charge
0
InChI
InChI=1S/C12H14N2O5S3/c1-19-10-4-2-9(3-5-10)8-14-22(17,18)12-7-6-11(20-12)21(13,15)16/h2-7,14H,8H2,1H3,(H2,13,15,16)
InChIKey
LRRAIRJIZOLGPR-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)CNS(=O)(=O)c1ccc(s1)S(=O)(=O)N
Isomeric Smiles
c1(S(=O)(=O)N)ccc(s1)S(=O)(=O)NCc1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
8.16559
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.0873891
LogD (pH = 7.4)
1.0274047
Log P
1.0882192
Molar Refractivity
81.7719
Polarizability
33.7132
Polar Surface Area
115.56
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.55
LOG S
-3.48
Solubility (Water)
1.19e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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