Molecule

ID:5526

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂FO₄PS
Molecular Mass
278.2370442
Exact Mass
278.01779471
Charge
0
InChI
InChI=1S/C10H12FO4PS/c11-8-3-4-9(12)10(7-8)17-6-2-1-5-16(13,14)15/h1,3-5,7,12H,2,6H2,(H2,13,14,15)/b5-1+
InChIKey
UXOYJQMPYTYCMG-ORCRQEGFSA-N
Canonic Smiles
Oc1ccc(cc1SCC/C=C/P(=O)(O)O)F
Isomeric Smiles
P(=O)(O)(O)/C=C/CCSc1cc(ccc1O)F
Calculated Properties
JChem
Acid pKa
3.6225464
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-0.11307589
LogD (pH = 7.4)
-0.6945907
Log P
1.6329086
Molar Refractivity
66.3403
Polarizability
25.104729
Polar Surface Area
77.76
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.32
LOG S
-2.84
Solubility (Water)
4.06e-01 g/l
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
References
Bioactivity
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