Molecule

ID:41438

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃BrO
Molecular Mass
229.11362
Exact Mass
228.01497704
Charge
0
InChI
InChI=1S/C10H13BrO/c1-10(2,3)12-9-6-4-8(11)5-7-9/h4-7H,1-3H3
InChIKey
QIWQHUCUWNGYDZ-UHFFFAOYSA-N
Canonic Smiles
CC(Oc1ccc(cc1)Br)(C)C
Isomeric Smiles
O(C(C)(C)C)c1ccc(Br)cc1
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.6382868
LogD (pH = 7.4)
3.6382868
Log P
3.6382868
Molar Refractivity
53.9496
Polarizability
21.10424
Polar Surface Area
9.23
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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