Molecule

ID:114982

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈Br₂N₂O₂
Molecular Mass
360.00142
Exact Mass
357.89525151
Charge
0
InChI
InChI=1S/C11H8Br2N2O2/c1-17-11(16)10-8(13)9(14-15-10)6-2-4-7(12)5-3-6/h2-5H,1H3,(H,14,15)
InChIKey
JYFNHETVAVPURZ-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1[nH]nc(c1Br)c1ccc(cc1)Br
Isomeric Smiles
c1(c(c(n[nH]1)c1ccc(cc1)Br)Br)C(=O)OC
Calculated Properties
JChem
Acid pKa
7.6706195
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.768636
LogD (pH = 7.4)
3.5906794
Log P
3.771489
Molar Refractivity
71.658
Polarizability
28.280336
Polar Surface Area
54.98
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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