Molecule

ID:42973

General Information
Structure
Molecular Formula
C₁₂H₁₂BrNO₂
Molecular Mass
282.13318
Exact Mass
281.00514063
Charge
0
InChI
InChI=1S/C12H12BrNO2/c1-3-16-12(15)11-10(13)8-6-4-5-7-9(8)14(11)2/h4-7H,3H2,1-2H3
InChIKey
HGXAKECCOMBDMD-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(Br)c2c(n1C)cccc2
Isomeric Smiles
c1(n(c2c(c1Br)cccc2)C)C(=O)OCC
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.3447225
LogD (pH = 7.4)
3.3447225
Log P
3.3447225
Molar Refractivity
66.3154
Polarizability
26.30087
Polar Surface Area
31.23
Rotatable Bonds
3
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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