Molecule

ID:42149

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂BrNO₂
Molecular Mass
258.11178
Exact Mass
257.00514063
Charge
0
InChI
InChI=1S/C10H12BrNO2/c1-14-10(13)6-9(12)7-2-4-8(11)5-3-7/h2-5,9H,6,12H2,1H3
InChIKey
PNQOPUGACIDGKL-UHFFFAOYSA-N
Canonic Smiles
COC(=O)CC(c1ccc(cc1)Br)N
Isomeric Smiles
C(C(=O)OC)C(c1ccc(cc1)Br)N
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.0552044
LogD (pH = 7.4)
0.386615
Log P
1.788424
Molar Refractivity
57.3775
Polarizability
22.792324
Polar Surface Area
52.32
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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