Molecule

ID:71277

General Information
Structure
Molecular Formula
C₁₂H₁₇BBrNO₂
Molecular Mass
297.98388
Exact Mass
297.05357119
Charge
0
InChI
InChI=1S/C12H17BBrNO2/c1-8-6-9(7-15-10(8)14)13-16-11(2,3)12(4,5)17-13/h6-7H,1-5H3
InChIKey
QDYURULIZKUCKL-UHFFFAOYSA-N
Canonic Smiles
Brc1ncc(cc1C)B1OC(C(O1)(C)C)(C)C
Isomeric Smiles
B1(OC(C(O1)(C)C)(C)C)c1cc(c(nc1)Br)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
4.2449927
LogD (pH = 7.4)
4.245
Log P
4.245
Molar Refractivity
67.0624
Polarizability
27.688637
Polar Surface Area
31.35
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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