Molecule

ID:43112

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀BrNO₃
Molecular Mass
272.0953
Exact Mass
270.98440519
Charge
0
InChI
InChI=1S/C10H10BrNO3/c11-8-3-7(10(13)14)4-12-9(8)15-5-6-1-2-6/h3-4,6H,1-2,5H2,(H,13,14)
InChIKey
NDDUCEMRFZUCTI-UHFFFAOYSA-N
Canonic Smiles
Brc1cc(cnc1OCC1CC1)C(=O)O
Isomeric Smiles
c1(C(=O)O)cc(c(nc1)OCC1CC1)Br
Calculated Properties
JChem
Acid pKa
3.7505236
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.6491736
LogD (pH = 7.4)
-0.88518155
Log P
2.3992724
Molar Refractivity
57.4988
Polarizability
22.090595
Polar Surface Area
59.42
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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