Molecule

ID:98542

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇BBrFO₃
Molecular Mass
330.9856832
Exact Mass
330.04381502
Charge
0
InChI
InChI=1S/C13H17BBrFO3/c1-12(2)13(3,4)19-14(18-12)8-6-11(17-5)9(15)7-10(8)16/h6-7H,1-5H3
InChIKey
SEOPAIHMIABGAJ-UHFFFAOYSA-N
Canonic Smiles
COc1cc(B2OC(C(O2)(C)C)(C)C)c(cc1Br)F
Isomeric Smiles
O1B(c2cc(c(cc2F)Br)OC)OC(C1(C)C)(C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
4.579
LogD (pH = 7.4)
4.579
Log P
4.579
Molar Refractivity
70.0155
Polarizability
29.069963
Polar Surface Area
27.69
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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