Molecule
ID:15215
General Information
Molecular Formula
C₇H₅N₃O₂
Molecular Mass
163.1335
Exact Mass
163.03817642
Charge
0
InChI
InChI=1S/C7H5N3O2/c11-7(12)5-4-6-8-2-1-3-10(6)9-5/h1-4H,(H,11,12)
InChIKey
DZPAOAZDQHZRGG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1nn2c(c1)nccc2
Isomeric Smiles
c12n(nc(c1)C(=O)O)cccn2
Calculated Properties
JChem
Acid pKa
3.134354
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.6425942
LogD (pH = 7.4)
-2.7599368
Log P
0.6964058
Molar Refractivity
50.6578
Polarizability
14.822375
Polar Surface Area
67.49
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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