Molecule

ID:6199

General Information
Structure
Molecular Formula
C₁₅H₁₄N₂O₄S
Molecular Mass
318.34766
Exact Mass
318.06742794
Charge
0
InChI
InChI=1S/C15H14N2O4S/c1-21-14-8-7-12(11-5-3-2-4-6-11)9-13(14)17-10-15(18)16-22(17,19)20/h2-9H,10H2,1H3,(H,16,18)
InChIKey
IGXKSKWHHHYBFM-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1N1CC(=O)NS1(=O)=O)c1ccccc1
Isomeric Smiles
O=C1NS(=O)(=O)N(C1)c1cc(ccc1OC)c1ccccc1
Calculated Properties
JChem
Acid pKa
3.7766802
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.4090476
LogD (pH = 7.4)
0.35135463
Log P
1.293498
Molar Refractivity
81.0188
Polarizability
33.255505
Polar Surface Area
75.71
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.03
LOG S
-3.59
Solubility (Water)
8.13e-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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