Molecule

ID:60686

General Information
Structure
Molecular Formula
C₁₂H₁₂BrNO₂
Molecular Mass
282.13318
Exact Mass
281.00514063
Charge
0
InChI
InChI=1S/C12H12BrNO2/c1-2-3-6-14-10-5-4-8(13)7-9(10)11(15)12(14)16/h4-5,7H,2-3,6H2,1H3
InChIKey
OQHCOYLIOZLIKI-UHFFFAOYSA-N
Canonic Smiles
CCCCN1c2ccc(cc2C(=O)C1=O)Br
Isomeric Smiles
C1(=O)N(c2c(C1=O)cc(cc2)Br)CCCC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.9082613
LogD (pH = 7.4)
2.9082613
Log P
2.9082613
Molar Refractivity
65.0873
Polarizability
24.730682
Polar Surface Area
37.38
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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