Molecule
ID:122654
General Information
Molecular Formula
C₁₂H₁₃ClFNO₃S
Molecular Mass
305.7529232
Exact Mass
305.02887018
Charge
0
InChI
InChI=1S/C12H12FNO3S.ClH/c13-9-3-5-10(6-4-9)18(15,16)12(8-14)11-2-1-7-17-11;/h1-7,12H,8,14H2;1H
InChIKey
LVLRMUQAMGEJEM-UHFFFAOYSA-N
Canonic Smiles
NCC(S(=O)(=O)c1ccc(cc1)F)c1ccco1.Cl
Isomeric Smiles
S(=O)(=O)(C(c1occc1)CN)c1ccc(cc1)F.Cl
Calculated Properties
JChem
Acid pKa
13.390898
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.7982801
LogD (pH = 7.4)
0.86012715
Log P
1.3081378
Molar Refractivity
64.5287
Polarizability
25.860022
Polar Surface Area
73.3
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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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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