Molecule

ID:59287

General Information
Structure
MolImage
Molecular Formula
C₅H₈N₄O₂
Molecular Mass
156.14262
Exact Mass
156.06472552
Charge
0
InChI
InChI=1S/C5H8N4O2/c6-5-7-3(8-9-5)1-2-4(10)11/h1-2H2,(H,10,11)(H3,6,7,8,9)
InChIKey
AKCLMRLUECNBLP-UHFFFAOYSA-N
Canonic Smiles
Nc1nc([nH]n1)CCC(=O)O
Isomeric Smiles
n1c([nH]nc1N)CCC(=O)O
Calculated Properties
JChem
Acid pKa
3.0283487
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-2.1335375
LogD (pH = 7.4)
-3.563255
Log P
-1.531446
Molar Refractivity
38.6109
Polarizability
13.602167
Polar Surface Area
104.89
Rotatable Bonds
3
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
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Molecule Details
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References
Bioactivity
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