Molecule

ID:46000

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂BrNO
Molecular Mass
242.11238
Exact Mass
241.01022601
Charge
0
InChI
InChI=1S/C10H12BrNO/c1-7-2-3-10(9(11)4-7)13-8-5-12-6-8/h2-4,8,12H,5-6H2,1H3
InChIKey
FLUDJSSWONWTKJ-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c(c1)Br)OC1CNC1
Isomeric Smiles
c1(c(cc(cc1)C)Br)OC1CNC1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.2161108
LogD (pH = 7.4)
1.4410174
Log P
2.6215873
Molar Refractivity
55.6108
Polarizability
21.861013
Polar Surface Area
21.26
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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