Molecule

ID:1199

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅N₃O₄S
Molecular Mass
309.3409
Exact Mass
309.07832698
Charge
0
InChI
InChI=1S/C13H15N3O4S/c1-19-7-8-20-11-9-14-13(15-10-11)16-21(17,18)12-5-3-2-4-6-12/h2-6,9-10H,7-8H2,1H3,(H,14,15,16)
InChIKey
QFWPJPIVLCBXFJ-UHFFFAOYSA-N
Canonic Smiles
COCCOc1cnc(nc1)NS(=O)(=O)c1ccccc1
Isomeric Smiles
S(=O)(=O)(Nc1ncc(OCCOC)cn1)c1ccccc1
Calculated Properties
JChem
LogD (pH = 7.4)
0.54
LogD (pH = 5.5)
1.00
Log P
1.01
Rotatable Bonds
6
H Donor
1
H Acceptors
6
Lipinski's Rule of Five
true
Acid pKa
6.92
Polar Surface Area
90.41
Polarizability
31.34
Molar Refractivity
77.01
LOG S
-2.70
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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