Molecule

ID:21640

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀Br₂N₂O₂
Molecular Mass
337.9959
Exact Mass
335.91090157
Charge
0
InChI
InChI=1S/C9H10Br2N2O2/c1-5-2-6(10)3-7(11)9(5)15-4-8(14)13-12/h2-3H,4,12H2,1H3,(H,13,14)
InChIKey
BMRRSUNHIWYXNV-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)COc1c(C)cc(cc1Br)Br
Isomeric Smiles
c1(c(cc(cc1C)Br)Br)OCC(=O)NN
Calculated Properties
JChem
Acid pKa
10.798604
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.2396433
LogD (pH = 7.4)
2.2408915
Log P
2.2410662
Molar Refractivity
65.1989
Polarizability
25.051237
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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