Molecule

ID:37982

General Information
Structure
MolImage
Molecular Formula
C₇H₄BrN₃O₂
Molecular Mass
242.02956
Exact Mass
240.94868838
Charge
0
InChI
InChI=1S/C7H4BrN3O2/c8-4-1-9-6-5(7(12)13)2-10-11(6)3-4/h1-3H,(H,12,13)
InChIKey
OKAAFIKHHROVHN-UHFFFAOYSA-N
Canonic Smiles
Brc1cnc2n(c1)ncc2C(=O)O
Isomeric Smiles
c12c(cnn1cc(cn2)Br)C(=O)O
Calculated Properties
JChem
Acid pKa
3.4670584
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.9454375
LogD (pH = 7.4)
-2.3060718
Log P
1.0793082
Molar Refractivity
58.6526
Polarizability
17.881346
Polar Surface Area
67.49
Rotatable Bonds
1
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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