Molecule

ID:35586

General Information
Structure
Molecular Formula
C₁₁H₁₃BrClNO
Molecular Mass
290.58402
Exact Mass
288.98690372
Charge
0
InChI
InChI=1S/C11H13BrClNO/c1-3-9(12)11(15)14-10-6-8(13)5-4-7(10)2/h4-6,9H,3H2,1-2H3,(H,14,15)
InChIKey
AALXTCOCUCTGNU-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1NC(=O)C(CC)Br)Cl
Isomeric Smiles
N(C(=O)C(Br)CC)c1cc(ccc1C)Cl
Calculated Properties
JChem
Acid pKa
13.345783
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.142548
LogD (pH = 7.4)
4.1425476
Log P
4.142548
Molar Refractivity
67.5216
Polarizability
25.281519
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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