Molecule

ID:38052

General Information
Structure
MolImage
Molecular Formula
C₅H₄N₆O₂
Molecular Mass
180.12426
Exact Mass
180.0395734
Charge
0
InChI
InChI=1S/C5H4N6O2/c12-5(13)3-1-4(8-7-3)11-2-6-9-10-11/h1-2H,(H,7,8)(H,12,13)
InChIKey
QMCYTZWSWDTSML-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1n[nH]c(c1)n1cnnn1
Isomeric Smiles
c1(n2nnnc2)cc(n[nH]1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.1602678
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-2.8714268
LogD (pH = 7.4)
-4.0053687
Log P
-0.5524216
Molar Refractivity
42.8178
Polarizability
14.440457
Polar Surface Area
109.58
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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