Molecule

ID:45911

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂BrNO₂
Molecular Mass
258.11178
Exact Mass
257.00514063
Charge
0
InChI
InChI=1S/C10H12BrNO2/c1-13-7-2-3-10(9(11)4-7)14-8-5-12-6-8/h2-4,8,12H,5-6H2,1H3
InChIKey
HLWKYOXBHUQIAN-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c(c1)Br)OC1CNC1
Isomeric Smiles
c1(c(cc(cc1)OC)Br)OC1CNC1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.88953775
LogD (pH = 7.4)
0.76634485
Log P
1.9504946
Molar Refractivity
57.0328
Polarizability
22.672323
Polar Surface Area
30.49
Rotatable Bonds
3
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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