Molecule
ID:42693
General Information
Molecular Formula
C₈H₈FNO₄S
Molecular Mass
233.2168232
Exact Mass
233.01580696
Charge
0
InChI
InChI=1S/C8H8FNO4S/c9-6-1-3-7(4-2-6)15(13,14)10-5-8(11)12/h1-4,10H,5H2,(H,11,12)
InChIKey
XAEAUZAGDOXYIE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CNS(=O)(=O)c1ccc(cc1)F
Isomeric Smiles
S(=O)(=O)(NCC(=O)O)c1ccc(cc1)F
Calculated Properties
JChem
Acid pKa
2.6621614
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.3344386
LogD (pH = 7.4)
-3.0814204
Log P
0.4236379
Molar Refractivity
49.4136
Polarizability
19.727785
Polar Surface Area
83.47
Rotatable Bonds
3
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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