Molecule

ID:6955

General Information
Structure
Molecular Formula
C₉H₁₂BrNO
Molecular Mass
230.10168
Exact Mass
229.01022601
Charge
0
InChI
InChI=1S/C9H12BrNO/c1-12-9-3-2-7(4-5-11)6-8(9)10/h2-3,6H,4-5,11H2,1H3
InChIKey
JHVALSRTUOVNLL-UHFFFAOYSA-N
Canonic Smiles
NCCc1ccc(c(c1)Br)OC
Isomeric Smiles
c1c(c(cc(c1)CCN)Br)OC
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.0114714
LogD (pH = 7.4)
-0.31157586
Log P
1.9987568
Molar Refractivity
53.3724
Polarizability
20.74389
Polar Surface Area
35.25
Rotatable Bonds
3
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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