Molecule

ID:13633

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₅N₅O₃
Molecular Mass
253.2578
Exact Mass
253.11748937
Charge
0
InChI
InChI=1S/C10H15N5O3/c1-2-11-9-12-7(8(16)17)13-10(14-9)15-3-5-18-6-4-15/h2-6H2,1H3,(H,16,17)(H,11,12,13,14)
InChIKey
CVTXDUNENNGTKI-UHFFFAOYSA-N
Canonic Smiles
CCNc1nc(nc(n1)C(=O)O)N1CCOCC1
Isomeric Smiles
n1c(nc(nc1C(=O)O)N1CCOCC1)NCC
Calculated Properties
JChem
Acid pKa
-2.8654876
H Acceptors
8
H Donor
2
LogD (pH = 5.5)
-1.1762941
LogD (pH = 7.4)
-1.8997588
Log P
-1.1449276
Molar Refractivity
67.7762
Polarizability
23.454468
Polar Surface Area
100.47
Rotatable Bonds
4
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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