Molecule

ID:95703

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₀ClFN₂O₂S
Molecular Mass
312.7471032
Exact Mass
312.01355447
Charge
0
InChI
InChI=1S/C13H10ClFN2O2S/c14-6-11(18)17-9-5-10(20-12(9)13(16)19)7-1-3-8(15)4-2-7/h1-5H,6H2,(H2,16,19)(H,17,18)
InChIKey
WWKVAQYESJREQU-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1cc(sc1C(=O)N)c1ccc(cc1)F
Isomeric Smiles
s1c(c(cc1c1ccc(cc1)F)NC(=O)CCl)C(=O)N
Calculated Properties
JChem
Acid pKa
11.492984
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.9484546
LogD (pH = 7.4)
2.9484222
Log P
2.948455
Molar Refractivity
76.7792
Polarizability
29.241339
Polar Surface Area
72.19
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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