Molecule

ID:77636

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀Br₂N₂O
Molecular Mass
334.0072
Exact Mass
331.91598695
Charge
0
InChI
InChI=1S/C10H9BrN2O.BrH/c1-13-6-12-8-4-7(10(14)5-11)2-3-9(8)13;/h2-4,6H,5H2,1H3;1H
InChIKey
LRWGKOQDEBXXPS-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)c1ccc2c(c1)ncn2C.Br
Isomeric Smiles
n1cn(c2c1cc(cc2)C(=O)CBr)C.Br
Calculated Properties
JChem
Acid pKa
15.261589
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.7053993
LogD (pH = 7.4)
1.7628679
Log P
1.7636666
Molar Refractivity
58.0047
Polarizability
22.796806
Polar Surface Area
34.89
Rotatable Bonds
2
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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