Molecule

ID:14949

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃BrN₂O₂
Molecular Mass
261.11572
Exact Mass
260.01603967
Charge
0
InChI
InChI=1S/C9H13BrN2O2/c1-5(4-8(13)14)12-7(3)9(10)6(2)11-12/h5H,4H2,1-3H3,(H,13,14)
InChIKey
FUQXNUHEEQWCAN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC(n1nc(c(c1C)Br)C)C
Isomeric Smiles
n1(c(c(c(n1)C)Br)C)C(CC(=O)O)C
Calculated Properties
JChem
Acid pKa
3.5003035
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.53557163
LogD (pH = 7.4)
-1.7900414
Log P
1.2278241
Molar Refractivity
67.5282
Polarizability
21.530416
Polar Surface Area
55.12
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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