Molecule

ID:32482

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂BrNO₃
Molecular Mass
274.11118
Exact Mass
273.00005525
Charge
0
InChI
InChI=1S/C10H12BrNO3/c1-10(2,3)15-9(13)14-8-4-7(11)5-12-6-8/h4-6H,1-3H3
InChIKey
PTJSDWLLHABFKV-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)Oc1cncc(c1)Br
Isomeric Smiles
c1(cncc(c1)OC(=O)OC(C)(C)C)Br
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.8047037
LogD (pH = 7.4)
2.804836
Log P
2.8048377
Molar Refractivity
58.0855
Polarizability
23.015434
Polar Surface Area
48.42
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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