Molecule

ID:31779

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃N₃O₂
Molecular Mass
195.21842
Exact Mass
195.10077667
Charge
0
InChI
InChI=1S/C9H13N3O2/c1-6(2)7(8(13)14)12-9-10-4-3-5-11-9/h3-7H,1-2H3,(H,13,14)(H,10,11,12)
InChIKey
RKKICYDIFVXALK-UHFFFAOYSA-N
Canonic Smiles
CC(C(C(=O)O)Nc1ncccn1)C
Isomeric Smiles
c1(NC(C(=O)O)C(C)C)ncccn1
Calculated Properties
JChem
Acid pKa
2.8858976
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.7285133
LogD (pH = 7.4)
-2.192803
Log P
0.504829
Molar Refractivity
52.4362
Polarizability
19.445147
Polar Surface Area
75.11
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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