Molecule

ID:101413

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₆BrNO
Molecular Mass
258.15484
Exact Mass
257.04152614
Charge
0
InChI
InChI=1S/C11H16BrNO/c1-13(2)8-3-9-14-11-6-4-10(12)5-7-11/h4-7H,3,8-9H2,1-2H3
InChIKey
CAPNMXRLKVMOOB-UHFFFAOYSA-N
Canonic Smiles
CN(CCCOc1ccc(cc1)Br)C
Isomeric Smiles
c1(Br)ccc(cc1)OCCCN(C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
-0.6466668
LogD (pH = 7.4)
0.8099589
Log P
2.6629314
Molar Refractivity
63.0285
Polarizability
24.458887
Polar Surface Area
12.47
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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