Molecule

ID:113023

General Information
Structure
MolImage
Molecular Formula
C₁₀H₇BrO₃
Molecular Mass
255.06478
Exact Mass
253.95785608
Charge
0
InChI
InChI=1S/C10H7BrO3/c1-13-10(12)8-5-6-3-2-4-7(11)9(6)14-8/h2-5H,1H3
InChIKey
BCEPJCGXVNFHHM-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc2c(o1)c(Br)ccc2
Isomeric Smiles
c1(oc2c(c1)cccc2Br)C(=O)OC
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.8246
LogD (pH = 7.4)
2.8246
Log P
2.8246
Molar Refractivity
54.4247
Polarizability
21.963789
Polar Surface Area
39.44
Rotatable Bonds
2
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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