Molecule

ID:20569

General Information
Structure
Molecular Formula
C₁₂H₁₉BrN₂O
Molecular Mass
287.19606
Exact Mass
286.06807524
Charge
0
InChI
InChI=1S/C12H19BrN2O/c1-3-15(4-2)7-8-16-12-6-5-10(13)9-11(12)14/h5-6,9H,3-4,7-8,14H2,1-2H3
InChIKey
TUGAAQZVRIFANA-UHFFFAOYSA-N
Canonic Smiles
CCN(CCOc1ccc(cc1N)Br)CC
Isomeric Smiles
c1(cc(ccc1OCCN(CC)CC)Br)N
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.8581685
LogD (pH = 7.4)
0.54421896
Log P
2.4876616
Molar Refractivity
72.3607
Polarizability
27.450436
Polar Surface Area
38.49
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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