Molecule

ID:20635

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₄BrNO
Molecular Mass
292.17106
Exact Mass
291.02587607
Charge
0
InChI
InChI=1S/C14H14BrNO/c1-2-10-3-6-12(7-4-10)17-14-8-5-11(15)9-13(14)16/h3-9H,2,16H2,1H3
InChIKey
ISBJFNLALYSHFU-UHFFFAOYSA-N
Canonic Smiles
CCc1ccc(cc1)Oc1ccc(cc1N)Br
Isomeric Smiles
c1(c(cc(cc1)Br)N)Oc1ccc(cc1)CC
Calculated Properties
JChem
Acid pKa
19.980408
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.37098
LogD (pH = 7.4)
4.371345
Log P
4.37135
Molar Refractivity
74.2642
Polarizability
28.097782
Polar Surface Area
35.25
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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