Molecule

ID:48290

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃BrN₂O
Molecular Mass
257.12702
Exact Mass
256.02112505
Charge
0
InChI
InChI=1S/C10H13BrN2O/c1-8-6-10(12-7-9(8)11)13-2-4-14-5-3-13/h6-7H,2-5H2,1H3
InChIKey
OGFCWGDHSGDUNY-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(ncc1Br)N1CCOCC1
Isomeric Smiles
c1(ncc(c(c1)C)Br)N1CCOCC1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.2131658
LogD (pH = 7.4)
2.5159283
Log P
2.5217483
Molar Refractivity
60.3817
Polarizability
22.504171
Polar Surface Area
25.36
Rotatable Bonds
1
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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