Molecule

ID:28508

General Information
Structure
MolImage
Molecular Formula
C₆H₅N₅O₂
Molecular Mass
179.1362
Exact Mass
179.04432443
Charge
0
InChI
InChI=1S/C6H5N5O2/c12-6(13)4-1-7-10-5(4)11-2-8-9-3-11/h1-3H,(H,7,10)(H,12,13)
InChIKey
MLNCHKAEQNAJHY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1c[nH]nc1n1cnnc1
Isomeric Smiles
c1(c(C(=O)O)c[nH]n1)n1cnnc1
Calculated Properties
JChem
Acid pKa
3.3660839
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-3.7275376
LogD (pH = 7.4)
-5.0636234
Log P
-1.7929451
Molar Refractivity
55.4797
Polarizability
15.21319
Polar Surface Area
96.69
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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