Molecule

ID:60464

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁Br₂N₃O
Molecular Mass
337.01114
Exact Mass
334.92688599
Charge
0
InChI
InChI=1S/C9H11Br2N3O/c1-5-7(10)2-6(3-8(5)11)13-4-9(15)14-12/h2-3,13H,4,12H2,1H3,(H,14,15)
InChIKey
RYKLBKBJLKXLIN-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)CNc1cc(Br)c(c(c1)Br)C
Isomeric Smiles
c1(c(cc(cc1Br)NCC(=O)NN)Br)C
Calculated Properties
JChem
Acid pKa
11.277919
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
1.8703768
LogD (pH = 7.4)
1.8714495
Log P
1.8715156
Molar Refractivity
68.9295
Polarizability
25.446436
Polar Surface Area
67.15
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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