Molecule

ID:87617

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁BrN₂O
Molecular Mass
267.12184
Exact Mass
266.00547498
Charge
0
InChI
InChI=1S/C11H11BrN2O/c1-7(2)11-13-10(14-15-11)8-3-5-9(12)6-4-8/h3-7H,1-2H3
InChIKey
GCWZNWCXTVAODV-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)c1noc(n1)C(C)C
Isomeric Smiles
n1c(c2ccc(cc2)Br)nc(o1)C(C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.3143563
LogD (pH = 7.4)
4.3143563
Log P
4.3143563
Molar Refractivity
73.3501
Polarizability
23.938044
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
No Data Available
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Molecule Details
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References
Bioactivity
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