Molecule

ID:80317

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉BrO₂
Molecular Mass
287.19276
Exact Mass
286.05684185
Charge
0
InChI
InChI=1S/C13H19BrO2/c1-11-2-9-3-12(5-11,8-14)7-13(4-9,6-11)10(15)16/h9H,2-8H2,1H3,(H,15,16)
InChIKey
GRZLSJBTOLRGFW-UHFFFAOYSA-N
Canonic Smiles
BrCC12CC3CC(C1)(C)CC(C2)(C3)C(=O)O
Isomeric Smiles
O=C(C12CC3(C)CC(C1)CC(C2)(C3)CBr)O
Calculated Properties
JChem
Acid pKa
3.9484706
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.6801735
LogD (pH = 7.4)
0.05131045
Log P
3.2391865
Molar Refractivity
65.1477
Polarizability
25.749254
Polar Surface Area
37.3
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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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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