Molecule

ID:20967

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄BrNO
Molecular Mass
256.13896
Exact Mass
255.02587607
Charge
0
InChI
InChI=1S/C11H14BrNO/c12-9-1-3-10(4-2-9)14-11-5-7-13-8-6-11/h1-4,11,13H,5-8H2
InChIKey
KELAIWLMVFYRJD-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)OC1CCNCC1
Isomeric Smiles
N1CCC(Oc2ccc(Br)cc2)CC1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.9793133
LogD (pH = 7.4)
-0.13499475
Log P
2.2280853
Molar Refractivity
60.3004
Polarizability
23.749199
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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