Molecule

ID:5014

General Information
Structure
Molecular Formula
C₁₂H₁₄N₂O₄S₃
Molecular Mass
346.44556
Exact Mass
346.01156994
Charge
0
InChI
InChI=1S/C12H14N2O4S3/c1-9-2-4-10(5-3-9)8-14-21(17,18)12-7-6-11(19-12)20(13,15)16/h2-7,14H,8H2,1H3,(H2,13,15,16)
InChIKey
GUNRMHMEAWSZQE-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)CNS(=O)(=O)c1ccc(s1)S(=O)(=O)N
Isomeric Smiles
c1(S(=O)(=O)N)ccc(s1)S(=O)(=O)NCc1ccc(cc1)C
Calculated Properties
JChem
Acid pKa
8.16971
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.7584896
LogD (pH = 7.4)
1.6990527
Log P
1.7593118
Molar Refractivity
80.3499
Polarizability
32.9095
Polar Surface Area
106.33
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.53
LOG S
-3.65
Solubility (Water)
7.75e-02 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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