Molecule

ID:20577

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₆BrNO
Molecular Mass
306.19764
Exact Mass
305.04152614
Charge
0
InChI
InChI=1S/C15H16BrNO/c16-13-8-9-15(14(17)11-13)18-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11H,4,7,10,17H2
InChIKey
URNSRJXMCWBQBW-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)N)OCCCc1ccccc1
Isomeric Smiles
c1(cc(ccc1OCCCc1ccccc1)Br)N
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.206348
LogD (pH = 7.4)
4.2130184
Log P
4.2131042
Molar Refractivity
78.813
Polarizability
29.877464
Polar Surface Area
35.25
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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