Molecule

ID:21088

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₄BrNO
Molecular Mass
292.17106
Exact Mass
291.02587607
Charge
0
InChI
InChI=1S/C14H14BrNO/c15-14-12-4-2-1-3-10(12)5-6-13(14)17-11-7-8-16-9-11/h1-6,11,16H,7-9H2
InChIKey
BRAMEEWPRNLUAX-UHFFFAOYSA-N
Canonic Smiles
Brc1c(ccc2c1cccc2)OC1CNCC1
Isomeric Smiles
c1(c(OC2CCNC2)ccc2c1cccc2)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.071589984
LogD (pH = 7.4)
0.44427347
Log P
3.1576023
Molar Refractivity
71.8852
Polarizability
29.33533
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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