Molecule

ID:89969

General Information
Structure
Molecular Formula
C₉H₁₁BrClNO₂S
Molecular Mass
312.61114
Exact Mass
310.93823928
Charge
0
InChI
InChI=1S/C9H11BrClNO2S/c10-8-2-4-9(5-3-8)15(13,14)12-7-1-6-11/h2-5,12H,1,6-7H2
InChIKey
RSRQIXOUDJOCFX-UHFFFAOYSA-N
Canonic Smiles
ClCCCNS(=O)(=O)c1ccc(cc1)Br
Isomeric Smiles
Brc1ccc(cc1)S(=O)(=O)NCCCCl
Calculated Properties
JChem
Acid pKa
9.422955
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.296109
LogD (pH = 7.4)
2.2925243
Log P
2.296155
Molar Refractivity
64.9441
Polarizability
25.924437
Polar Surface Area
46.17
Rotatable Bonds
4
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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