Molecule

ID:52898

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁BrO
Molecular Mass
215.08704
Exact Mass
213.99932697
Charge
0
InChI
InChI=1S/C9H11BrO/c10-9-5-3-8(4-6-9)2-1-7-11/h3-6,11H,1-2,7H2
InChIKey
WODKXGCVVOOEIJ-UHFFFAOYSA-N
Canonic Smiles
OCCCc1ccc(cc1)Br
Isomeric Smiles
c1c(ccc(c1)CCCO)Br
Calculated Properties
JChem
Acid pKa
15.963386
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.7078786
LogD (pH = 7.4)
2.7078786
Log P
2.7078786
Molar Refractivity
49.8527
Polarizability
19.15806
Polar Surface Area
20.23
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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