Molecule

ID:34780

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₀Br₂N₂O₂
Molecular Mass
410.0601
Exact Mass
407.91090157
Charge
0
InChI
InChI=1S/C15H10Br2N2O2/c16-9-1-4-11(5-2-9)18-8-19-14(20)12-6-3-10(17)7-13(12)15(19)21/h1-7,18H,8H2
InChIKey
NLUJGOJQXZIPMH-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)NCN1C(=O)c2c(C1=O)cc(cc2)Br
Isomeric Smiles
N1(C(=O)c2c(C1=O)ccc(c2)Br)CNc1ccc(Br)cc1
Calculated Properties
JChem
Acid pKa
17.243265
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.8386195
LogD (pH = 7.4)
3.839197
Log P
3.8392043
Molar Refractivity
88.5494
Polarizability
32.518543
Polar Surface Area
49.41
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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