Molecule

ID:33215

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃N₃O
Molecular Mass
215.25112
Exact Mass
215.10586205
Charge
0
InChI
InChI=1S/C12H13N3O/c13-15-12(16)8-14-11-7-3-5-9-4-1-2-6-10(9)11/h1-7,14H,8,13H2,(H,15,16)
InChIKey
WIDCEKLDSLDEHI-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)CNc1cccc2c1cccc2
Isomeric Smiles
C(=O)(NN)CNc1c2c(ccc1)cccc2
Calculated Properties
JChem
Acid pKa
13.054296
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
0.8089571
LogD (pH = 7.4)
0.81005085
Log P
0.8100657
Molar Refractivity
65.0929
Polarizability
25.312866
Polar Surface Area
67.15
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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