Molecule

ID:116138

General Information
Structure
Molecular Formula
C₈H₁₃N₃O
Molecular Mass
167.20832
Exact Mass
167.10586205
Charge
0
InChI
InChI=1S/C8H13N3O/c1-2-3-7-10-8(12-11-7)6-4-9-5-6/h6,9H,2-5H2,1H3
InChIKey
HLVPKUIESPESDX-UHFFFAOYSA-N
Canonic Smiles
CCCc1noc(n1)C1CNC1
Isomeric Smiles
n1c(onc1CCC)C1CNC1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.1272779
LogD (pH = 7.4)
-0.67346084
Log P
1.0504792
Molar Refractivity
45.8887
Polarizability
17.150497
Polar Surface Area
50.95
Rotatable Bonds
3
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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