Molecule

ID:22519

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂N₄O
Molecular Mass
180.20708
Exact Mass
180.10111102
Charge
0
InChI
InChI=1S/C8H12N4O/c9-7-1-2-8(11-10-7)12-3-5-13-6-4-12/h1-2H,3-6H2,(H2,9,10)
InChIKey
IEUHTZVAUDMKQJ-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(nn1)N1CCOCC1
Isomeric Smiles
c1(ccc(nn1)N1CCOCC1)N
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.112875625
LogD (pH = 7.4)
0.023291435
Log P
0.02533595
Molar Refractivity
52.5949
Polarizability
18.185167
Polar Surface Area
64.27
Rotatable Bonds
1
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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