Molecule

ID:90098

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃BrN₂O
Molecular Mass
281.14842
Exact Mass
280.02112505
Charge
0
InChI
InChI=1S/C12H13BrN2O/c1-12(2,3)11-15-14-10(16-11)8-5-4-6-9(13)7-8/h4-7H,1-3H3
InChIKey
PJHHEWRHJXZUJR-UHFFFAOYSA-N
Canonic Smiles
Brc1cccc(c1)c1nnc(o1)C(C)(C)C
Isomeric Smiles
o1c(nnc1C(C)(C)C)c1cccc(c1)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.6708095
LogD (pH = 7.4)
3.6708095
Log P
3.6708095
Molar Refractivity
77.8511
Polarizability
25.762478
Polar Surface Area
38.92
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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