Molecule

ID:50435

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁N₃O
Molecular Mass
213.23524
Exact Mass
213.09021199
Charge
0
InChI
InChI=1S/C12H11N3O/c16-12-9-6-13-7-10(9)14-11(15-12)8-4-2-1-3-5-8/h1-5,13H,6-7H2,(H,14,15,16)
InChIKey
LUGACZOWTBRIFY-UHFFFAOYSA-N
Canonic Smiles
Oc1nc(nc2c1CNC2)c1ccccc1
Isomeric Smiles
n1c(nc2c(c1O)CNC2)c1ccccc1
Calculated Properties
JChem
Acid pKa
11.717396
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.5892612
LogD (pH = 7.4)
1.1438985
Log P
2.1857102
Molar Refractivity
71.7082
Polarizability
23.898281
Polar Surface Area
58.04
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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