Molecule
ID:26418
General Information
Molecular Formula
C₁₄H₁₄BrNO₂S
Molecular Mass
340.23546
Exact Mass
338.99286169
Charge
0
InChI
InChI=1S/C14H14BrNO2S/c1-2-7-18-14(17)12-11(8-19-13(12)16)9-3-5-10(15)6-4-9/h3-6,8H,2,7,16H2,1H3
InChIKey
GKEDOMVAFMPVOE-UHFFFAOYSA-N
Canonic Smiles
CCCOC(=O)c1c(N)scc1c1ccc(cc1)Br
Isomeric Smiles
c1(c(csc1N)c1ccc(cc1)Br)C(=O)OCCC
Calculated Properties
JChem
Acid pKa
17.595894
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
5.039543
LogD (pH = 7.4)
5.039543
Log P
5.039543
Molar Refractivity
81.081
Polarizability
31.91959
Polar Surface Area
52.32
Rotatable Bonds
5
Lipinski's Rule of Five
false
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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