Molecule

ID:35727

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃BrClNO
Molecular Mass
290.58402
Exact Mass
288.98690372
Charge
0
InChI
InChI=1S/C11H13BrClNO/c1-8(12)11(15)14-7-6-9-2-4-10(13)5-3-9/h2-5,8H,6-7H2,1H3,(H,14,15)
InChIKey
ZRIKJWRPOBCYNI-UHFFFAOYSA-N
Canonic Smiles
CC(C(=O)NCCc1ccc(cc1)Cl)Br
Isomeric Smiles
C(=O)(NCCc1ccc(Cl)cc1)C(Br)C
Calculated Properties
JChem
Acid pKa
12.464275
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.10217
LogD (pH = 7.4)
3.1021667
Log P
3.10217
Molar Refractivity
65.7656
Polarizability
25.362253
Polar Surface Area
29.1
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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