Molecule

ID:116132

General Information
Structure
Molecular Formula
C₈H₁₁N₃O
Molecular Mass
165.19244
Exact Mass
165.09021199
Charge
0
InChI
InChI=1S/C8H11N3O/c1-2-5(1)7-10-8(12-11-7)6-3-9-4-6/h5-6,9H,1-4H2
InChIKey
NLDFDJOBRPOQHK-UHFFFAOYSA-N
Canonic Smiles
N1CC(C1)c1onc(n1)C1CC1
Isomeric Smiles
n1c(noc1C1CNC1)C1CC1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.480973
LogD (pH = 7.4)
-1.0266199
Log P
0.6964672
Molar Refractivity
44.06
Polarizability
16.43645
Polar Surface Area
50.95
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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