Molecule

ID:39731

General Information
Structure
Molecular Formula
C₉H₁₃N₃O
Molecular Mass
179.21902
Exact Mass
179.10586205
Charge
0
InChI
InChI=1S/C9H13N3O/c10-8-2-1-3-11-9(8)12-4-6-13-7-5-12/h1-3H,4-7,10H2
InChIKey
DHYQHRDXKCKJAN-UHFFFAOYSA-N
Canonic Smiles
Nc1cccnc1N1CCOCC1
Isomeric Smiles
c1(N2CCOCC2)ncccc1N
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.7773493
LogD (pH = 7.4)
0.28158575
Log P
0.41064838
Molar Refractivity
52.4181
Polarizability
19.045212
Polar Surface Area
51.38
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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