Molecule

ID:82228

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₅BrNO₂
Molecular Mass
309.1784
Exact Mass
308.02861573
Charge
0
InChI
InChI=1S/C14H15NO2.BrH/c1-2-17-14(16)13-9-6-10-15(13)11-12-7-4-3-5-8-12;/h3-10H,2,11H2,1H3;1H
InChIKey
LPAYETOFIWNVLA-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C1=CC=C[N+]1Cc1ccccc1.[Br-]
Isomeric Smiles
[N+]1(C(=CC=C1)C(=O)OCC)Cc1ccccc1.[Br-]
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.2815652
LogD (pH = 7.4)
3.2815652
Log P
3.2815652
Molar Refractivity
80.1678
Polarizability
26.070276
Polar Surface Area
30.74
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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