Molecule

ID:88247

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃N₃O
Molecular Mass
179.21902
Exact Mass
179.10586205
Charge
0
InChI
InChI=1S/C9H13N3O/c1-5-4-6(2)12-9(11-3)7(5)8(10)13/h4H,1-3H3,(H2,10,13)(H,11,12)
InChIKey
ZNULAOHEBDLQBH-UHFFFAOYSA-N
Canonic Smiles
CNc1nc(C)cc(c1C(=O)N)C
Isomeric Smiles
n1c(c(c(cc1C)C)C(=O)N)NC
Calculated Properties
JChem
Acid pKa
14.430925
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.5225157
LogD (pH = 7.4)
0.77413696
Log P
0.9682409
Molar Refractivity
53.1195
Polarizability
18.786196
Polar Surface Area
68.01
Rotatable Bonds
2
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
No Data Available
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Molecule Details
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References
Bioactivity
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