Molecule

ID:51114

General Information
Structure
Molecular Formula
C₉H₁₁N₃O₂
Molecular Mass
193.20254
Exact Mass
193.08512661
Charge
0
InChI
InChI=1S/C9H11N3O2/c10-9-11-6-4-2-1-3-5(6)7(12-9)8(13)14/h1-4H2,(H,13,14)(H2,10,11,12)
InChIKey
VRWCLZQPQNNJAU-UHFFFAOYSA-N
Canonic Smiles
Nc1nc2CCCCc2c(n1)C(=O)O
Isomeric Smiles
c1(nc(nc2c1CCCC2)N)C(=O)O
Calculated Properties
JChem
Acid pKa
1.5740902
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.011300791
LogD (pH = 7.4)
-1.7041832
Log P
1.2691989
Molar Refractivity
51.3113
Polarizability
18.57238
Polar Surface Area
89.1
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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