Molecule

ID:99374

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅BBrFO₂
Molecular Mass
300.9597032
Exact Mass
300.03325034
Charge
0
InChI
InChI=1S/C12H15BBrFO2/c1-11(2)12(3,4)17-13(16-11)9-7-8(14)5-6-10(9)15/h5-7H,1-4H3
InChIKey
PTGJNHQCYVUKPZ-UHFFFAOYSA-N
Canonic Smiles
CC1(C)OB(OC1(C)C)c1cc(Br)ccc1F
Isomeric Smiles
B1(c2c(ccc(c2)Br)F)OC(C)(C(O1)(C)C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.8317
LogD (pH = 7.4)
4.8317
Log P
4.8317
Molar Refractivity
63.5523
Polarizability
26.502317
Polar Surface Area
18.46
Rotatable Bonds
1
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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