Molecule

ID:27158

General Information
Structure
MolImage
Molecular Formula
C₉H₉BrN₄O₂
Molecular Mass
285.09736
Exact Mass
283.99088755
Charge
0
InChI
InChI=1S/C9H9BrN4O2/c10-6-3-12-14(4-6)5-7-1-2-8(16-7)9(15)13-11/h1-4H,5,11H2,(H,13,15)
InChIKey
ISHGXMALNZXARL-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1ccc(o1)Cn1cc(cn1)Br
Isomeric Smiles
n1(ncc(c1)Br)Cc1oc(C(=O)NN)cc1
Calculated Properties
JChem
Acid pKa
13.648194
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.4282079
LogD (pH = 7.4)
0.428737
Log P
0.428744
Molar Refractivity
73.0277
Polarizability
22.699898
Polar Surface Area
86.08
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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