Molecule

ID:63350

General Information
Structure
MolImage
Molecular Formula
C₇H₅N₃O₂
Molecular Mass
163.1335
Exact Mass
163.03817642
Charge
0
InChI
InChI=1S/C7H5N3O2/c11-7(12)6-5-4(1-2-8-6)9-3-10-5/h1-3H,(H,9,10)(H,11,12)
InChIKey
MYYGVHLIIVDANU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1nccc2c1nc[nH]2
Isomeric Smiles
[nH]1c2c(c(C(=O)O)ncc2)nc1
Calculated Properties
JChem
Acid pKa
-1.0281501
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.5409735
LogD (pH = 7.4)
-2.1225977
Log P
-1.5497085
Molar Refractivity
39.6958
Polarizability
16.119871
Polar Surface Area
78.87
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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