Molecule

ID:74723

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈BBrO₂
Molecular Mass
296.99582
Exact Mass
296.05832222
Charge
0
InChI
InChI=1S/C13H18BBrO2/c1-12(2)13(3,4)17-14(16-12)11-8-6-5-7-10(11)9-15/h5-8H,9H2,1-4H3
InChIKey
ROIXSNLOYHDYBP-UHFFFAOYSA-N
Canonic Smiles
BrCc1ccccc1B1OC(C(O1)(C)C)(C)C
Isomeric Smiles
O1C(C(OB1c1c(cccc1)CBr)(C)C)(C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.5751
LogD (pH = 7.4)
4.5751
Log P
4.5751
Molar Refractivity
68.5635
Polarizability
28.456154
Polar Surface Area
18.46
Rotatable Bonds
2
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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