Molecule

ID:71279

General Information
Structure
Molecular Formula
C₁₁H₁₅BBrNO₂
Molecular Mass
283.9573
Exact Mass
283.03792113
Charge
0
InChI
InChI=1S/C11H15BBrNO2/c1-10(2)11(3,4)16-12(15-10)8-5-6-14-7-9(8)13/h5-7H,1-4H3
InChIKey
ICPLYAGDLDLVLB-UHFFFAOYSA-N
Canonic Smiles
Brc1cnccc1B1OC(C(O1)(C)C)(C)C
Isomeric Smiles
B1(OC(C(O1)(C)C)(C)C)c1c(Br)cncc1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.3802884
LogD (pH = 7.4)
3.3802998
Log P
3.3803
Molar Refractivity
61.179
Polarizability
25.886366
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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