Molecule

ID:82026

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₉BrO₂
Molecular Mass
275.18206
Exact Mass
274.05684185
Charge
0
InChI
InChI=1S/C12H19BrO2/c1-10(8-13)9-3-4-11(10,2)12(7-9)14-5-6-15-12/h9H,3-8H2,1-2H3
InChIKey
ZFQSVMJONXGVIO-UHFFFAOYSA-N
Canonic Smiles
BrCC1(C)C2CCC1(C)C1(C2)OCCO1
Isomeric Smiles
O1C2(C3(C(CBr)(C)C(C2)CC3)C)OCC1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.9451165
LogD (pH = 7.4)
2.9451165
Log P
2.9451165
Molar Refractivity
62.2346
Polarizability
24.767704
Polar Surface Area
18.46
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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