Molecule

ID:22565

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀BrClO₂
Molecular Mass
277.5422
Exact Mass
275.95526924
Charge
0
InChI
InChI=1S/C10H10BrClO2/c1-2-14-10(13)9(11)7-4-3-5-8(12)6-7/h3-6,9H,2H2,1H3
InChIKey
WEQPTHXMNMLSLW-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C(c1cccc(c1)Cl)Br
Isomeric Smiles
c1(cc(ccc1)Cl)C(C(=O)OCC)Br
Calculated Properties
JChem
Acid pKa
19.996332
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.5426695
LogD (pH = 7.4)
3.5426695
Log P
3.5426695
Molar Refractivity
59.0608
Polarizability
23.148893
Polar Surface Area
26.3
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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