Molecule

ID:97053

General Information
Structure
Molecular Formula
C₈H₈FNOS
Molecular Mass
185.2186232
Exact Mass
185.0310631
Charge
0
InChI
InChI=1S/C8H8FNOS/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4H,1H3,(H2,10,11)
InChIKey
ZZKRQQWAYVQCCF-UHFFFAOYSA-N
Canonic Smiles
CSc1ccc(cc1F)C(=O)N
Isomeric Smiles
S(c1c(cc(cc1)C(=O)N)F)C
Calculated Properties
JChem
Acid pKa
13.855351
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.5948051
LogD (pH = 7.4)
1.5948054
Log P
1.5948052
Molar Refractivity
48.1117
Polarizability
17.755943
Polar Surface Area
43.09
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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