Molecule

ID:126902

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁N₃O₂
Molecular Mass
181.19184
Exact Mass
181.08512661
Charge
0
InChI
InChI=1S/C8H11N3O2/c9-6-3-4-11(8(12)10-6)7-2-1-5-13-7/h3-4,7H,1-2,5H2,(H2,9,10,12)
InChIKey
CTIVCNGEHALOLD-UHFFFAOYSA-N
Canonic Smiles
Nc1ccn(c(=O)n1)C1CCCO1
Isomeric Smiles
C1CCOC1n1ccc(nc1=O)N
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.557894
LogD (pH = 7.4)
-0.55789155
Log P
-0.5578915
Molar Refractivity
46.2777
Polarizability
17.595938
Polar Surface Area
67.92
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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