Molecule

ID:34403

General Information
Structure
Molecular Formula
C₆H₅N₅O₂
Molecular Mass
179.1362
Exact Mass
179.04432443
Charge
0
InChI
InChI=1S/C6H5N5O2/c7-4-3(5(12)13)1-8-6-9-2-10-11(4)6/h1-2H,7H2,(H,12,13)
InChIKey
PTSICDOKXJVZBO-UHFFFAOYSA-N
Canonic Smiles
Nc1c(cnc2n1ncn2)C(=O)O
Isomeric Smiles
n12c(c(cnc1ncn2)C(=O)O)N
Calculated Properties
JChem
Acid pKa
4.300943
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-1.4431742
LogD (pH = 7.4)
-3.1818166
Log P
-0.21949944
Molar Refractivity
54.8148
Polarizability
15.195415
Polar Surface Area
106.4
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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