Molecule

ID:92845

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁N₃O₂
Molecular Mass
205.21324
Exact Mass
205.08512661
Charge
0
InChI
InChI=1S/C10H11N3O2/c14-8-11-9-2-1-3-10(12-9)13-4-6-15-7-5-13/h1-3H,4-7H2
InChIKey
RYYZXDNHAQDJTI-UHFFFAOYSA-N
Canonic Smiles
O=C=Nc1cccc(n1)N1CCOCC1
Isomeric Smiles
n1c(cccc1N1CCOCC1)N=C=O
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
1.7435671
LogD (pH = 7.4)
1.7435873
Log P
1.7435875
Molar Refractivity
57.1032
Polarizability
20.260696
Polar Surface Area
54.79
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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