Molecule

ID:28565

General Information
Structure
Molecular Formula
C₈H₁₃N₃O₂
Molecular Mass
183.20772
Exact Mass
183.10077667
Charge
0
InChI
InChI=1S/C8H13N3O2/c1-3-13-8(12)5-11-7(9)4-6(2)10-11/h4H,3,5,9H2,1-2H3
InChIKey
GTQNYOZGFCLNHM-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)Cn1nc(cc1N)C
Isomeric Smiles
n1(c(cc(n1)C)N)CC(=O)OCC
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.24876332
LogD (pH = 7.4)
-0.22676143
Log P
-0.22647358
Molar Refractivity
59.1089
Polarizability
18.21386
Polar Surface Area
70.14
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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