Molecule

ID:20576

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₇BrN₂O
Molecular Mass
273.16948
Exact Mass
272.05242517
Charge
0
InChI
InChI=1S/C11H17BrN2O/c1-14(2)6-3-7-15-11-5-4-9(12)8-10(11)13/h4-5,8H,3,6-7,13H2,1-2H3
InChIKey
WPEYXCHQHVYBBB-UHFFFAOYSA-N
Canonic Smiles
CN(CCCOc1ccc(cc1N)Br)C
Isomeric Smiles
c1(cc(ccc1OCCCN(C)C)Br)N
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.4824524
LogD (pH = 7.4)
-0.019053733
Log P
1.8340055
Molar Refractivity
67.7289
Polarizability
25.624447
Polar Surface Area
38.49
Rotatable Bonds
5
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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