Molecule

ID:16980

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁N₃O
Molecular Mass
189.21384
Exact Mass
189.09021199
Charge
0
InChI
InChI=1S/C10H11N3O/c1-11-7-9-12-10(13-14-9)8-5-3-2-4-6-8/h2-6,11H,7H2,1H3
InChIKey
OFCUVBMUUAYSHY-UHFFFAOYSA-N
Canonic Smiles
CNCc1onc(n1)c1ccccc1
Isomeric Smiles
c1(c2ccccc2)nc(on1)CNC
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.06263011
LogD (pH = 7.4)
1.5327017
Log P
1.8393869
Molar Refractivity
64.6602
Polarizability
20.920364
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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