Molecule

ID:66373

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃N₃O
Molecular Mass
179.21902
Exact Mass
179.10586205
Charge
0
InChI
InChI=1S/C9H13N3O/c1-4-11-9(12-5-1)13-8-2-6-10-7-3-8/h1,4-5,8,10H,2-3,6-7H2
InChIKey
IAFUZCLDORRBJY-UHFFFAOYSA-N
Canonic Smiles
N1CCC(CC1)Oc1ncccn1
Isomeric Smiles
c1(ncccn1)OC1CCNCC1
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.9927878
LogD (pH = 7.4)
-2.1483285
Log P
0.2146084
Molar Refractivity
49.2879
Polarizability
19.23169
Polar Surface Area
47.04
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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