Molecule
ID:117463
General Information
Molecular Formula
C₁₄H₁₁ClN₂O₂S
Molecular Mass
306.76734
Exact Mass
306.02297628
Charge
0
InChI
InChI=1S/C14H11ClN2O2S/c15-10-3-1-9(2-4-10)12-7-17-11(5-6-13(18)19)8-20-14(17)16-12/h1-4,7-8H,5-6H2,(H,18,19)
InChIKey
WEUAGUQHELGNDG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1csc2n1cc(n2)c1ccc(cc1)Cl
Isomeric Smiles
c12n(cc(n1)c1ccc(cc1)Cl)c(cs2)CCC(=O)O
Calculated Properties
JChem
Acid pKa
4.6121273
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.066487
LogD (pH = 7.4)
0.28104684
Log P
2.8282738
Molar Refractivity
89.0215
Polarizability
30.839691
Polar Surface Area
54.6
Rotatable Bonds
4
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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