Molecule

ID:20601

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₄BrNO
Molecular Mass
292.17106
Exact Mass
291.02587607
Charge
0
InChI
InChI=1S/C14H14BrNO/c1-9-3-5-13(10(2)7-9)17-14-6-4-11(15)8-12(14)16/h3-8H,16H2,1-2H3
InChIKey
VIALAHDOZARIKG-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c(c1)C)Oc1ccc(cc1N)Br
Isomeric Smiles
O(c1c(cc(cc1)Br)N)c1c(cc(cc1)C)C
Calculated Properties
JChem
Acid pKa
19.978106
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.439822
LogD (pH = 7.4)
4.4401975
Log P
4.440202
Molar Refractivity
74.7044
Polarizability
28.02554
Polar Surface Area
35.25
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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