Molecule

ID:11147

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁FN₂O₃S
Molecular Mass
282.2907432
Exact Mass
282.04744144
Charge
0
InChI
InChI=1S/C12H11FN2O3S/c1-15-10(16)6-9(11(17)18)19-12(15)14-8-4-2-7(13)3-5-8/h2-5,9H,6H2,1H3,(H,17,18)/b14-12+
InChIKey
TZEVEERZPLQFTQ-WYMLVPIESA-N
Canonic Smiles
CN1C(=O)CC(S/C/1=N/c1ccc(cc1)F)C(=O)O
Isomeric Smiles
C\1(=N/c2ccc(F)cc2)/N(C(=O)CC(S1)C(=O)O)C
Calculated Properties
JChem
Acid pKa
3.157481
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.25072578
LogD (pH = 7.4)
-1.2330468
Log P
1.2955244
Molar Refractivity
69.9276
Polarizability
25.970165
Polar Surface Area
69.97
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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