Molecule

ID:60309

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃N₃O
Molecular Mass
179.21902
Exact Mass
179.10586205
Charge
0
InChI
InChI=1S/C9H13N3O/c1-6(13)5-12-9(10)4-8(11-12)7-2-3-7/h4,7H,2-3,5,10H2,1H3
InChIKey
QJMXYCIOSULMRA-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Cn1nc(cc1N)C1CC1
Isomeric Smiles
n1(c(cc(n1)C1CC1)N)CC(=O)C
Calculated Properties
JChem
Acid pKa
17.77492
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.3671803
LogD (pH = 7.4)
0.38007918
Log P
0.38024616
Molar Refractivity
60.5415
Polarizability
18.59971
Polar Surface Area
60.91
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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