Molecule

ID:30495

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁BrO₂
Molecular Mass
231.08644
Exact Mass
229.99424159
Charge
0
InChI
InChI=1S/C9H11BrO2/c1-11-8-2-4-9(5-3-8)12-7-6-10/h2-5H,6-7H2,1H3
InChIKey
PRRJGZRMBVOTGG-UHFFFAOYSA-N
Canonic Smiles
BrCCOc1ccc(cc1)OC
Isomeric Smiles
c1(ccc(cc1)OCCBr)OC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.5078883
LogD (pH = 7.4)
2.5078883
Log P
2.5078883
Molar Refractivity
51.3112
Polarizability
19.934286
Polar Surface Area
18.46
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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