Molecule

ID:37031

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀BrNO₃
Molecular Mass
260.0846
Exact Mass
258.98440519
Charge
0
InChI
InChI=1S/C9H10BrNO3/c1-2-13-8(12)6-14-7-4-3-5-11-9(7)10/h3-5H,2,6H2,1H3
InChIKey
NRLUWIISBQIZAA-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)COc1cccnc1Br
Isomeric Smiles
c1cnc(c(c1)OCC(=O)OCC)Br
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.5528421
LogD (pH = 7.4)
1.5528618
Log P
1.552862
Molar Refractivity
54.4316
Polarizability
21.273397
Polar Surface Area
48.42
Rotatable Bonds
5
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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