Molecule

ID:60926

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃N₃O
Molecular Mass
179.21902
Exact Mass
179.10586205
Charge
0
InChI
InChI=1S/C9H13N3O/c1-7-6-8(13)11-9(10-7)12-4-2-3-5-12/h6H,2-5H2,1H3,(H,10,11,13)
InChIKey
SFCBHPFIBPYUAB-UHFFFAOYSA-N
Canonic Smiles
Cc1nc([nH]c(=O)c1)N1CCCC1
Isomeric Smiles
c1([nH]c(=O)cc(n1)C)N1CCCC1
Calculated Properties
JChem
Acid pKa
11.360644
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.18360181
LogD (pH = 7.4)
0.35917473
Log P
0.36199284
Molar Refractivity
51.5779
Polarizability
18.69488
Polar Surface Area
44.7
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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