Molecule

ID:27146

General Information
Structure
MolImage
Molecular Formula
C₈H₉N₃O₂
Molecular Mass
179.17596
Exact Mass
179.06947654
Charge
0
InChI
InChI=1S/C8H9N3O2/c9-7(12)5-1-3-6(4-2-5)8(13)11-10/h1-4H,10H2,(H2,9,12)(H,11,13)
InChIKey
DEDIISHJHWEMEA-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1ccc(cc1)C(=O)N
Isomeric Smiles
C(=O)(c1ccc(C(=O)N)cc1)NN
Calculated Properties
JChem
Acid pKa
13.6042185
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-0.62277913
LogD (pH = 7.4)
-0.62195975
Log P
-0.6219493
Molar Refractivity
48.6989
Polarizability
17.465826
Polar Surface Area
98.21
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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