Molecule

ID:92909

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀BrN₃O₂
Molecular Mass
296.12
Exact Mass
294.99563858
Charge
0
InChI
InChI=1S/C11H10BrN3O2/c1-7-10(11(16)17)13-14-15(7)6-8-2-4-9(12)5-3-8/h2-5H,6H2,1H3,(H,16,17)
InChIKey
FJFFHBYCFJNIAV-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1nnn(c1C)Cc1ccc(cc1)Br
Isomeric Smiles
n1(Cc2ccc(cc2)Br)nnc(c1C)C(=O)O
Calculated Properties
JChem
Acid pKa
2.854853
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.1627233
LogD (pH = 7.4)
-0.7331263
Log P
2.7564504
Molar Refractivity
77.5877
Polarizability
24.673925
Polar Surface Area
68.01
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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