Molecule

ID:45218

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀BrNO₃
Molecular Mass
260.0846
Exact Mass
258.98440519
Charge
0
InChI
InChI=1S/C9H10BrNO3/c1-13-7-4-5(9(12)14-2)3-6(10)8(7)11/h3-4H,11H2,1-2H3
InChIKey
WNTCZYCMVFZROL-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(OC)c(c(c1)Br)N
Isomeric Smiles
c1(c(cc(C(=O)OC)cc1OC)Br)N
Calculated Properties
JChem
Acid pKa
17.463327
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.758782
LogD (pH = 7.4)
1.7588769
Log P
1.7588782
Molar Refractivity
56.8697
Polarizability
21.368395
Polar Surface Area
61.55
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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