Molecule

ID:20573

General Information
Structure
Molecular Formula
C₁₄H₁₄BrNO
Molecular Mass
292.17106
Exact Mass
291.02587607
Charge
0
InChI
InChI=1S/C14H14BrNO/c15-12-6-7-14(13(16)10-12)17-9-8-11-4-2-1-3-5-11/h1-7,10H,8-9,16H2
InChIKey
DPPFSEGQZOGWNH-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)N)OCCc1ccccc1
Isomeric Smiles
c1(cc(ccc1OCCc1ccccc1)Br)N
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.7619681
LogD (pH = 7.4)
3.7684522
Log P
3.7685356
Molar Refractivity
74.212
Polarizability
28.044529
Polar Surface Area
35.25
Rotatable Bonds
4
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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