Molecule

ID:83026

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆BrNO
Molecular Mass
282.17624
Exact Mass
281.04152614
Charge
0
InChI
InChI=1S/C13H16BrNO/c14-11-6-7-13(16)10(8-11)9-15-12-4-2-1-3-5-12/h6-9,12,16H,1-5H2
InChIKey
PFZHELSOOJVETI-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(cc1/C=N/C1CCCCC1)Br
Isomeric Smiles
N(=C\c1c(ccc(c1)Br)O)/C1CCCCC1
Calculated Properties
JChem
Acid pKa
8.457434
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.8875303
LogD (pH = 7.4)
4.1439605
Log P
4.1865435
Molar Refractivity
70.2137
Polarizability
26.547535
Polar Surface Area
32.59
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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