Molecule

ID:40484

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃BrClNO
Molecular Mass
290.58402
Exact Mass
288.98690372
Charge
0
InChI
InChI=1S/C11H13BrClNO/c1-11(2,7-13)10(15)14-9-5-3-4-8(12)6-9/h3-6H,7H2,1-2H3,(H,14,15)
InChIKey
XZXWKWMZGAXZAT-UHFFFAOYSA-N
Canonic Smiles
ClCC(C(=O)Nc1cccc(c1)Br)(C)C
Isomeric Smiles
C(=O)(C(CCl)(C)C)Nc1cc(Br)ccc1
Calculated Properties
JChem
Acid pKa
13.59691
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.853066
LogD (pH = 7.4)
3.8530657
Log P
3.853066
Molar Refractivity
67.0719
Polarizability
25.396254
Polar Surface Area
29.1
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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