Molecule

ID:83501

General Information
Structure
MolImage
Molecular Formula
C₉H₁₅BrO
Molecular Mass
219.1188
Exact Mass
218.0306271
Charge
0
InChI
InChI=1S/C9H15BrO/c10-5-7-3-6-1-2-9(11)8(7)4-6/h6-9,11H,1-5H2
InChIKey
ZGZKEENVMYNWHQ-UHFFFAOYSA-N
Canonic Smiles
BrCC1CC2CC1C(O)CC2
Isomeric Smiles
OC1C2C(CC(C2)CC1)CBr
Calculated Properties
JChem
Acid pKa
14.940053
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.9373409
LogD (pH = 7.4)
1.9373409
Log P
1.9373409
Molar Refractivity
48.9283
Polarizability
19.196552
Polar Surface Area
20.23
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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