Molecule

ID:25669

General Information
Structure
MolImage
Molecular Formula
C₉H₈BrClO₃
Molecular Mass
279.51502
Exact Mass
277.9345338
Charge
0
InChI
InChI=1S/C9H8BrClO3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13)
InChIKey
OINRZNVTDBJWDL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(Oc1ccc(cc1Cl)Br)C
Isomeric Smiles
O(c1c(cc(cc1)Br)Cl)C(C(=O)O)C
Calculated Properties
JChem
Acid pKa
2.5691972
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.40139866
LogD (pH = 7.4)
-0.27317986
Log P
3.2351193
Molar Refractivity
55.5273
Polarizability
21.990635
Polar Surface Area
46.53
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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