Molecule

ID:33208

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅N₃O
Molecular Mass
229.2777
Exact Mass
229.12151212
Charge
0
InChI
InChI=1S/C13H15N3O/c1-9(13(17)16-14)15-12-8-4-6-10-5-2-3-7-11(10)12/h2-9,15H,14H2,1H3,(H,16,17)
InChIKey
YJWGAHIFLVXWAG-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)C(Nc1cccc2c1cccc2)C
Isomeric Smiles
C(=O)(C(Nc1c2c(ccc1)cccc2)C)NN
Calculated Properties
JChem
Acid pKa
13.051301
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
1.3777423
LogD (pH = 7.4)
1.3788154
Log P
1.37883
Molar Refractivity
69.5868
Polarizability
27.159174
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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