Molecule

ID:61486

General Information
Structure
MolImage
Molecular Formula
C₁₀H₇FN₂O₃S
Molecular Mass
254.2375832
Exact Mass
254.01614131
Charge
0
InChI
InChI=1S/C10H5FN2O2S.H2O/c11-5-1-2-7-8(3-5)16-10-12-6(9(14)15)4-13(7)10;/h1-4H,(H,14,15);1H2
InChIKey
GELMDQDZZRDPOL-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc2c(c1)sc1n2cc(n1)C(=O)O.O
Isomeric Smiles
c1c(cc2c(c1)n1c(s2)nc(c1)C(=O)O)F.O
Calculated Properties
JChem
Acid pKa
3.4344282
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.2517386
LogD (pH = 7.4)
-1.506594
Log P
1.6486934
Molar Refractivity
66.7248
Polarizability
21.576874
Polar Surface Area
54.6
Rotatable Bonds
1
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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