Molecule

ID:65561

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁BrN₂O
Molecular Mass
255.11114
Exact Mass
254.00547498
Charge
0
InChI
InChI=1S/C10H11BrN2O/c1-10(2,3)9-13-7-6(14-9)4-5-12-8(7)11/h4-5H,1-3H3
InChIKey
FEKTXQGZQAJGIJ-UHFFFAOYSA-N
Canonic Smiles
Brc1nccc2c1nc(o2)C(C)(C)C
Isomeric Smiles
c1cnc(c2c1oc(n2)C(C)(C)C)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.9990687
LogD (pH = 7.4)
2.9990687
Log P
2.9990687
Molar Refractivity
57.1743
Polarizability
23.052109
Polar Surface Area
38.92
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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