Molecule

ID:75481

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇BBrClO₂
Molecular Mass
331.44088
Exact Mass
330.01934986
Charge
0
InChI
InChI=1S/C13H17BBrClO2/c1-12(2)13(3,4)18-14(17-12)11-6-5-10(16)7-9(11)8-15/h5-7H,8H2,1-4H3
InChIKey
SKRIXHSLRIIJGJ-UHFFFAOYSA-N
Canonic Smiles
BrCc1cc(Cl)ccc1B1OC(C(O1)(C)C)(C)C
Isomeric Smiles
O1B(c2ccc(cc2CBr)Cl)OC(C1(C)C)(C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
5.0931
LogD (pH = 7.4)
5.0931
Log P
5.0931
Molar Refractivity
73.3683
Polarizability
30.396538
Polar Surface Area
18.46
Rotatable Bonds
2
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
Molecule Details
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References
Bioactivity
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