Molecule

ID:31185

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃N₃O₂
Molecular Mass
195.21842
Exact Mass
195.10077667
Charge
0
InChI
InChI=1S/C9H13N3O2/c1-5-4-6(2)11-9(10-5)12-7(3)8(13)14/h4,7H,1-3H3,(H,13,14)(H,10,11,12)
InChIKey
FNZKPOPRRBXSAY-UHFFFAOYSA-N
Canonic Smiles
CC(C(=O)O)Nc1nc(C)cc(n1)C
Isomeric Smiles
c1(nc(cc(n1)C)C)NC(C(=O)O)C
Calculated Properties
JChem
Acid pKa
3.557131
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.3857886
LogD (pH = 7.4)
-2.7676463
Log P
-1.018327
Molar Refractivity
52.6236
Polarizability
19.296957
Polar Surface Area
75.11
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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