Molecule

ID:115778

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃N₃O
Molecular Mass
179.21902
Exact Mass
179.10586205
Charge
0
InChI
InChI=1S/C9H13N3O/c1-3-8(7-10-5-1)13-9-4-2-6-11-12-9/h2,4,6,8,10H,1,3,5,7H2
InChIKey
CJXWLVXDIFQFFL-UHFFFAOYSA-N
Canonic Smiles
C1CCC(CN1)Oc1cccnn1
Isomeric Smiles
n1ncccc1OC1CNCCC1
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.8290884
LogD (pH = 7.4)
-1.6029099
Log P
0.31375083
Molar Refractivity
50.4767
Polarizability
19.233055
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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