Molecule

ID:69993

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃BrO
Molecular Mass
229.11362
Exact Mass
228.01497704
Charge
0
InChI
InChI=1S/C10H13BrO/c11-7-4-8-12-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2
InChIKey
PSUXTZLDBVEZTD-UHFFFAOYSA-N
Canonic Smiles
BrCCCOCc1ccccc1
Isomeric Smiles
O(CCCBr)Cc1ccccc1
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.7589674
LogD (pH = 7.4)
2.7589674
Log P
2.7589674
Molar Refractivity
54.8173
Polarizability
21.021193
Polar Surface Area
9.23
Rotatable Bonds
5
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
References
Bioactivity
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