Molecule

ID:32653

General Information
Structure
MolImage
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)8-6-5-7-14-9(8)13/h5-7H,1-4H3
InChIKey
QAQDSIBZRCSYAR-UHFFFAOYSA-N
Canonic Smiles
CC1(C)OB(OC1(C)C)c1cccnc1Br
Isomeric Smiles
c1(c(cccn1)B1OC(C(O1)(C)C)(C)C)Br
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.7777975
LogD (pH = 7.4)
3.7778
Log P
3.7778
Molar Refractivity
62.0212
Polarizability
25.936127
Polar Surface Area
31.35
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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