Molecule

ID:35569

General Information
Structure
Molecular Formula
C₁₂H₁₆BrNO₂
Molecular Mass
286.16494
Exact Mass
285.03644076
Charge
0
InChI
InChI=1S/C12H16BrNO2/c1-4-9(13)12(15)14-10-7-8(2)5-6-11(10)16-3/h5-7,9H,4H2,1-3H3,(H,14,15)
InChIKey
IMNJXPFMNPDBBF-UHFFFAOYSA-N
Canonic Smiles
CCC(C(=O)Nc1cc(C)ccc1OC)Br
Isomeric Smiles
N(C(=O)C(Br)CC)c1c(ccc(c1)C)OC
Calculated Properties
JChem
H Donor
1
LogD (pH = 5.5)
3.380832
LogD (pH = 7.4)
3.3808224
Log P
3.380832
Molar Refractivity
69.18
Polarizability
25.887394
Polar Surface Area
38.33
Rotatable Bonds
4
Lipinski's Rule of Five
true
Acid pKa
12.036532
H Acceptors
2
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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