Molecule

ID:114875

General Information
Structure
MolImage
Molecular Formula
C₈H₅BrO₃
Molecular Mass
229.0275
Exact Mass
227.94220602
Charge
0
InChI
InChI=1S/C8H5BrO3/c9-6-1-5(3-10)2-7-8(6)12-4-11-7/h1-3H,4H2
InChIKey
LFWAGNRBILVLBC-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cc(Br)c2c(c1)OCO2
Isomeric Smiles
c12c(OCO2)cc(cc1Br)C=O
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.0777342
LogD (pH = 7.4)
2.0777342
Log P
2.0777342
Molar Refractivity
46.0317
Polarizability
17.70029
Polar Surface Area
35.53
Rotatable Bonds
1
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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