Molecule

ID:82023

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃Br₃O₂
Molecular Mass
404.92102
Exact Mass
401.84656566
Charge
0
InChI
InChI=1S/C10H13Br3O2/c1-8(2)9(6(12)13)3-4-10(8,5(9)11)7(14)15/h5-6H,3-4H2,1-2H3,(H,14,15)
InChIKey
KLQXPQPDNRXJMU-UHFFFAOYSA-N
Canonic Smiles
BrC(C12CCC(C1Br)(C2(C)C)C(=O)O)Br
Isomeric Smiles
O=C(C12C(C)(C)C(C1Br)(C(Br)Br)CC2)O
Calculated Properties
JChem
Acid pKa
2.6655083
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.4058759
LogD (pH = 7.4)
-0.38993767
Log P
3.170891
Molar Refractivity
68.2991
Polarizability
27.119682
Polar Surface Area
37.3
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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