Molecule
ID:44741
General Information
Molecular Formula
C₉H₇FOS
Molecular Mass
182.2146832
Exact Mass
182.02016406
Charge
0
InChI
InChI=1S/C9H7FOS/c10-7-1-2-9-6(3-7)4-8(5-11)12-9/h1-4,11H,5H2
InChIKey
MLMIMHHVDSBESY-UHFFFAOYSA-N
Canonic Smiles
OCc1cc2c(s1)ccc(c2)F
Isomeric Smiles
s1c(cc2c1ccc(c2)F)CO
Calculated Properties
JChem
Acid pKa
14.390718
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.357062
LogD (pH = 7.4)
2.357062
Log P
2.357062
Molar Refractivity
46.2145
Polarizability
18.60578
Polar Surface Area
20.23
Rotatable Bonds
1
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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