Molecule

ID:69598

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁BrO
Molecular Mass
215.08704
Exact Mass
213.99932697
Charge
0
InChI
InChI=1S/C9H11BrO/c10-7-4-8-11-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
InChIKey
NIDWUZTTXGJFNN-UHFFFAOYSA-N
Canonic Smiles
BrCCCOc1ccccc1
Isomeric Smiles
O(c1ccccc1)CCCBr
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.7255194
LogD (pH = 7.4)
2.7255194
Log P
2.7255194
Molar Refractivity
49.7134
Polarizability
19.19021
Polar Surface Area
9.23
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
References
Bioactivity
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