Molecule

ID:50371

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃N₃O
Molecular Mass
179.21902
Exact Mass
179.10586205
Charge
0
InChI
InChI=1S/C9H13N3O/c1-2-3-8-11-7-5-10-4-6(7)9(13)12-8/h10H,2-5H2,1H3,(H,11,12,13)
InChIKey
GPSWNCGXYWKUTD-UHFFFAOYSA-N
Canonic Smiles
CCCc1nc(O)c2c(n1)CNC2
Isomeric Smiles
n1c(c2c(nc1CCC)CNC2)O
Calculated Properties
JChem
Acid pKa
11.850187
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.1691943
LogD (pH = 7.4)
0.5853651
Log P
1.4115797
Molar Refractivity
50.1494
Polarizability
19.071684
Polar Surface Area
58.04
Rotatable Bonds
2
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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