Molecule

ID:27188

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀BrClN₂O₂
Molecular Mass
293.5449
Exact Mass
291.96141725
Charge
0
InChI
InChI=1S/C9H10BrClN2O2/c1-5(9(14)13-12)15-8-3-2-6(10)4-7(8)11/h2-5H,12H2,1H3,(H,13,14)
InChIKey
RKNFXQJEWVQEOS-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)C(Oc1ccc(cc1Cl)Br)C
Isomeric Smiles
C(=O)(C(Oc1c(cc(cc1)Br)Cl)C)NN
Calculated Properties
JChem
Acid pKa
10.674642
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.130289
LogD (pH = 7.4)
2.1312344
Log P
2.131701
Molar Refractivity
61.8336
Polarizability
24.040247
Polar Surface Area
64.35
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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