Molecule

ID:98281

General Information
Structure
Molecular Formula
C₇H₄BrF₅O₂S
Molecular Mass
327.066476
Exact Mass
325.90355347
Charge
0
InChI
InChI=1S/C7H4BrF5O2S/c8-6-2-5(16(9,10,11,12)13)1-4(3-14)7(6)15/h1-3,15H
InChIKey
JMJZMVWTWWYAKT-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cc(cc(c1O)Br)S(F)(F)(F)(F)F
Isomeric Smiles
Oc1c(cc(cc1Br)S(F)(F)(F)(F)F)C=O
Calculated Properties
JChem
Acid pKa
5.5245757
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.4742546
LogD (pH = 7.4)
2.9586773
Log P
4.7621
Molar Refractivity
54.9243
Polarizability
19.968262
Polar Surface Area
37.3
Rotatable Bonds
2
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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