Molecule

ID:13632

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃N₅O₃
Molecular Mass
239.23122
Exact Mass
239.1018393
Charge
0
InChI
InChI=1S/C9H13N5O3/c1-10-8-11-6(7(15)16)12-9(13-8)14-2-4-17-5-3-14/h2-5H2,1H3,(H,15,16)(H,10,11,12,13)
InChIKey
QIOLAVQNPVTVCM-UHFFFAOYSA-N
Canonic Smiles
CNc1nc(nc(n1)C(=O)O)N1CCOCC1
Isomeric Smiles
n1c(nc(nc1C(=O)O)N1CCOCC1)NC
Calculated Properties
JChem
Acid pKa
-2.8534553
H Acceptors
8
H Donor
2
LogD (pH = 5.5)
-1.5344669
LogD (pH = 7.4)
-2.2409487
Log P
-1.5049223
Molar Refractivity
63.0276
Polarizability
21.640306
Polar Surface Area
100.47
Rotatable Bonds
3
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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