Molecule

ID:74692

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈BrN₃O₂
Molecular Mass
282.09342
Exact Mass
280.97998851
Charge
0
InChI
InChI=1S/C10H8BrN3O2/c11-6-1-3-7(4-2-6)14-9(12)8(5-13-14)10(15)16/h1-5H,12H2,(H,15,16)
InChIKey
LETBMJDJOXXFJY-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)n1ncc(c1N)C(=O)O
Isomeric Smiles
n1cc(c(n1c1ccc(cc1)Br)N)C(=O)O
Calculated Properties
JChem
Acid pKa
4.1068354
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.9711479
LogD (pH = 7.4)
-0.7098696
Log P
2.3957648
Molar Refractivity
63.2524
Polarizability
23.768135
Polar Surface Area
81.14
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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