Molecule

ID:75748

General Information
Structure
MolImage
Molecular Formula
C₉H₈BrClO₃
Molecular Mass
279.51502
Exact Mass
277.9345338
Charge
0
InChI
InChI=1S/C9H8BrClO3/c1-13-8-4-7(11)6(10)3-5(8)9(12)14-2/h3-4H,1-2H3
InChIKey
PEPILDJCUDNKGU-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(Br)c(cc1OC)Cl
Isomeric Smiles
Clc1cc(c(cc1Br)C(=O)OC)OC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.1918488
LogD (pH = 7.4)
3.1918488
Log P
3.1918488
Molar Refractivity
56.9741
Polarizability
22.194384
Polar Surface Area
35.53
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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