Molecule

ID:79072

General Information
Structure
Molecular Formula
C₁₄H₁₀ClNO₃S
Molecular Mass
307.7521
Exact Mass
307.00699187
Charge
0
InChI
InChI=1S/C14H10ClNO3S/c15-12-3-7-14(8-4-12)20(17,18)19-13-5-1-11(2-6-13)9-10-16/h1-8H,9H2
InChIKey
FLIVICHXTJBXLR-UHFFFAOYSA-N
Canonic Smiles
N#CCc1ccc(cc1)OS(=O)(=O)c1ccc(cc1)Cl
Isomeric Smiles
S(=O)(=O)(c1ccc(cc1)Cl)Oc1ccc(cc1)CC#N
Calculated Properties
JChem
Acid pKa
13.872366
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.4898136
LogD (pH = 7.4)
3.4898133
Log P
3.4898136
Molar Refractivity
76.0321
Polarizability
30.156322
Polar Surface Area
67.16
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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