Molecule

ID:52234

General Information
Structure
Molecular Formula
C₉H₁₁BrO
Molecular Mass
215.08704
Exact Mass
213.99932697
Charge
0
InChI
InChI=1S/C9H11BrO/c1-6-4-8(11-3)5-7(2)9(6)10/h4-5H,1-3H3
InChIKey
RAWZVIWEDAGMPW-UHFFFAOYSA-N
Canonic Smiles
COc1cc(C)c(c(c1)C)Br
Isomeric Smiles
COc1cc(c(c(c1)C)Br)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.61117
LogD (pH = 7.4)
3.61117
Log P
3.61117
Molar Refractivity
50.2264
Polarizability
19.142254
Polar Surface Area
9.23
Rotatable Bonds
1
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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