Molecule

ID:17653

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃N₃O₂
Molecular Mass
183.20772
Exact Mass
183.10077667
Charge
0
InChI
InChI=1S/C8H13N3O2/c1-5(8(12)13)4-11-7(3)9-6(2)10-11/h5H,4H2,1-3H3,(H,12,13)
InChIKey
XQMOIKPHHLOTEA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(Cn1nc(nc1C)C)C
Isomeric Smiles
n1(c(nc(n1)C)C)CC(C(=O)O)C
Calculated Properties
JChem
Acid pKa
4.024672
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.92596096
LogD (pH = 7.4)
-2.5741367
Log P
0.34287044
Molar Refractivity
58.5591
Polarizability
17.735085
Polar Surface Area
68.01
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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