Molecule
ID:20640
General Information
Molecular Formula
C₁₁H₉BrN₂O
Molecular Mass
265.10596
Exact Mass
263.98982492
Charge
0
InChI
InChI=1S/C11H9BrN2O/c12-8-3-4-11(10(13)6-8)15-9-2-1-5-14-7-9/h1-7H,13H2
InChIKey
LNZSCDJZSATFDE-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)N)Oc1cccnc1
Isomeric Smiles
c1(c(cc(cc1)Br)N)Oc1cnccc1
Calculated Properties
JChem
Acid pKa
19.943798
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.1488993
LogD (pH = 7.4)
2.1950579
Log P
2.1956873
Molar Refractivity
62.4651
Polarizability
23.670454
Polar Surface Area
48.14
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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