Molecule

ID:81998

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅NO₄S₂
Molecular Mass
301.3818
Exact Mass
301.04424997
Charge
0
InChI
InChI=1S/C12H15NO4S2/c1-9-13(6-3-7-19(14,15)16)11-8-10(17-2)4-5-12(11)18-9/h4-5,8H,3,6-7H2,1-2H3
InChIKey
PPFNXRJKTUSEKT-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)[n+](CCCS(=O)(=O)[O-])c(s2)C
Isomeric Smiles
[n+]1(c(sc2ccc(cc12)OC)C)CCCS(=O)(=O)[O-]
Calculated Properties
JChem
Acid pKa
-1.5375835
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
-4.4059634
LogD (pH = 7.4)
-4.4059644
Log P
-3.2295654
Molar Refractivity
82.421
Polarizability
30.238369
Polar Surface Area
70.31
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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