Molecule

ID:33225

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃N₃O
Molecular Mass
179.21902
Exact Mass
179.10586205
Charge
0
InChI
InChI=1S/C9H13N3O/c1-7-3-2-4-8(5-7)11-6-9(13)12-10/h2-5,11H,6,10H2,1H3,(H,12,13)
InChIKey
RBYRNDLIFKJKKK-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)CNc1cccc(c1)C
Isomeric Smiles
C(=O)(NN)CNc1cc(ccc1)C
Calculated Properties
JChem
Acid pKa
13.072241
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
0.33277908
LogD (pH = 7.4)
0.33399397
Log P
0.33401033
Molar Refractivity
53.6839
Polarizability
19.55024
Polar Surface Area
67.15
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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