Molecule
ID:124677
General Information
Molecular Formula
C₁₂H₁₁BrN₂O₂
Molecular Mass
295.13194
Exact Mass
294.0003896
Charge
0
InChI
InChI=1S/C12H11BrN2O2/c1-15-11(12(16)17-2)9(13)10(14-15)8-6-4-3-5-7-8/h3-7H,1-2H3
InChIKey
LCHZCHFCDYMKNN-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1n(C)nc(c1Br)c1ccccc1
Isomeric Smiles
c1(c(c(nn1C)c1ccccc1)Br)C(=O)OC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.1264105
LogD (pH = 7.4)
3.1264122
Log P
3.1264124
Molar Refractivity
79.2512
Polarizability
27.044203
Polar Surface Area
44.12
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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