Molecule

ID:84541

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁BrN₂O
Molecular Mass
279.13254
Exact Mass
278.00547498
Charge
0
InChI
InChI=1S/C12H11BrN2O/c1-9-2-4-10(5-3-9)7-15-12(8-16)11(13)6-14-15/h2-6,8H,7H2,1H3
InChIKey
WIHLVGWCQXPMTN-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c(Br)cnn1Cc1ccc(cc1)C
Isomeric Smiles
n1(c(c(Br)cn1)C=O)Cc1ccc(cc1)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.0402539
LogD (pH = 7.4)
3.0402565
Log P
3.0402565
Molar Refractivity
78.6995
Polarizability
24.958338
Polar Surface Area
34.89
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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