Molecule
ID:38332
General Information
Molecular Formula
C₁₀H₁₂BrNO₂
Molecular Mass
258.11178
Exact Mass
257.00514063
Charge
0
InChI
InChI=1S/C10H12BrNO2/c11-9-7-8(1-2-10(9)13)12-3-5-14-6-4-12/h1-2,7,13H,3-6H2
InChIKey
HKWSCPZDULJJDD-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(cc1Br)N1CCOCC1
Isomeric Smiles
c1(c(cc(cc1)N1CCOCC1)Br)O
Calculated Properties
JChem
Acid pKa
8.917967
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.3278093
LogD (pH = 7.4)
2.3150668
Log P
2.3279765
Molar Refractivity
59.1648
Polarizability
22.266863
Polar Surface Area
32.7
Rotatable Bonds
1
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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