Molecule

ID:55034

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₄BrNO₂
Molecular Mass
308.17046
Exact Mass
307.02079069
Charge
0
InChI
InChI=1S/C14H13NO2.BrH/c15-7-8-16-10-5-6-14-12(9-10)11-3-1-2-4-13(11)17-14;/h1-6,9H,7-8,15H2;1H
InChIKey
KDTAPBXSYMMURA-UHFFFAOYSA-N
Canonic Smiles
NCCOc1ccc2c(c1)c1ccccc1o2.Br
Isomeric Smiles
c12c(oc3c1cccc3)ccc(c2)OCCN.Br
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.7650058
LogD (pH = 7.4)
0.34063244
Log P
2.196592
Molar Refractivity
65.6398
Polarizability
28.21001
Polar Surface Area
48.39
Rotatable Bonds
3
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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