Molecule

ID:35592

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃BrClNO₂
Molecular Mass
306.58342
Exact Mass
304.98181834
Charge
0
InChI
InChI=1S/C11H13BrClNO2/c1-3-8(12)11(15)14-9-6-7(13)4-5-10(9)16-2/h4-6,8H,3H2,1-2H3,(H,14,15)
InChIKey
KOLZULFDJDEYMW-UHFFFAOYSA-N
Canonic Smiles
CCC(C(=O)Nc1cc(Cl)ccc1OC)Br
Isomeric Smiles
N(C(=O)C(Br)CC)c1cc(ccc1OC)Cl
Calculated Properties
JChem
Acid pKa
11.860515
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.471455
LogD (pH = 7.4)
3.471441
Log P
3.4714553
Molar Refractivity
68.9436
Polarizability
26.10102
Polar Surface Area
38.33
Rotatable Bonds
4
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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