Molecule

ID:20599

General Information
Structure
Molecular Formula
C₁₃H₁₂BrNO
Molecular Mass
278.14448
Exact Mass
277.01022601
Charge
0
InChI
InChI=1S/C13H12BrNO/c1-9-4-2-3-5-12(9)16-13-7-6-10(14)8-11(13)15/h2-8H,15H2,1H3
InChIKey
GJXSQOXCNXRFAV-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)N)Oc1ccccc1C
Isomeric Smiles
O(c1c(cc(cc1)Br)N)c1c(C)cccc1
Calculated Properties
JChem
Acid pKa
19.975868
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.9264336
LogD (pH = 7.4)
3.9267766
Log P
3.9267812
Molar Refractivity
69.6632
Polarizability
26.269953
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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