Molecule

ID:83296

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₁ClN₂O₆S
Molecular Mass
380.84434
Exact Mass
380.08088508
Charge
0
InChI
InChI=1S/C14H21N2O2S.ClHO4/c1-6-17-10-8-9-11(18-7-2)13-12(10)15(3)14(19-5)16(13)4;2-1(3,4)5/h8-9H,6-7H2,1-5H3;(H,2,3,4,5)/q+1;/p-1
InChIKey
YNZRBPUMOJJZSX-UHFFFAOYSA-M
Canonic Smiles
[O-][Cl](=O)(=O)=O.CCOc1ccc(c2c1[n+](C)c(n2C)SC)OCC
Isomeric Smiles
[n+]1(c(SC)n(c2c(ccc(c12)OCC)OCC)C)C.[Cl](=O)(=O)(=O)[O-]
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
-1.1947604
LogD (pH = 7.4)
-1.1947604
Log P
-1.1947604
Molar Refractivity
90.6061
Polarizability
32.082466
Polar Surface Area
27.27
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
No Data Available
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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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