Molecule

ID:39598

General Information
Structure
Molecular Formula
C₁₃H₁₃N₃O₂
Molecular Mass
243.26122
Exact Mass
243.10077667
Charge
0
InChI
InChI=1S/C13H13N3O2/c14-15-12(17)11-7-4-8-16(13(11)18)9-10-5-2-1-3-6-10/h1-8H,9,14H2,(H,15,17)
InChIKey
DYGPKOMOYGMRIX-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1cccn(c1=O)Cc1ccccc1
Isomeric Smiles
c1(c(=O)n(ccc1)Cc1ccccc1)C(=O)NN
Calculated Properties
JChem
Acid pKa
12.5239935
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.4481286
LogD (pH = 7.4)
0.44882405
Log P
0.44883588
Molar Refractivity
69.9352
Polarizability
25.850245
Polar Surface Area
75.43
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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