Molecule

ID:15522

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈ClFN₂O₂S
Molecular Mass
308.7999232
Exact Mass
308.07615473
Charge
0
InChI
InChI=1S/C12H17FN2O2S.ClH/c1-18(16,17)10-2-3-12(11(13)8-10)15-6-4-9(14)5-7-15;/h2-3,8-9H,4-7,14H2,1H3;1H
InChIKey
KAHLIXXDIVNXBI-UHFFFAOYSA-N
Canonic Smiles
NC1CCN(CC1)c1ccc(cc1F)S(=O)(=O)C.Cl
Isomeric Smiles
N1(CCC(CC1)N)c1c(cc(cc1)S(=O)(=O)C)F.Cl
Calculated Properties
JChem
Acid pKa
19.73037
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.724134
LogD (pH = 7.4)
-1.8923115
Log P
0.27547795
Molar Refractivity
70.0884
Polarizability
27.15727
Polar Surface Area
63.4
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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