Molecule

ID:33439

General Information
Structure
MolImage
Molecular Formula
C₈H₁₅N₃O
Molecular Mass
169.2242
Exact Mass
169.12151212
Charge
0
InChI
InChI=1S/C8H15N3O/c1-3-5-8-10-7(11-12-8)6-9-4-2/h9H,3-6H2,1-2H3
InChIKey
IGUZZOYJAYHHBV-UHFFFAOYSA-N
Canonic Smiles
CCNCc1noc(n1)CCC
Isomeric Smiles
n1c(noc1CCC)CNCC
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.09945113
LogD (pH = 7.4)
1.2675376
Log P
1.4150406
Molar Refractivity
47.85
Polarizability
17.943455
Polar Surface Area
50.95
Rotatable Bonds
5
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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