Molecule

ID:72190

General Information
Structure
MolImage
Molecular Formula
C₈H₉N₃O₂
Molecular Mass
179.17596
Exact Mass
179.06947654
Charge
0
InChI
InChI=1S/C8H9N3O2/c9-8(11-13)10-7(12)6-4-2-1-3-5-6/h1-5,13H,(H3,9,10,11,12)
InChIKey
YCNYDVGVRIYMJR-UHFFFAOYSA-N
Canonic Smiles
O/N=C(/NC(=O)c1ccccc1)\N
Isomeric Smiles
N(C(=O)c1ccccc1)/C(=N/O)/N
Calculated Properties
JChem
Acid pKa
12.04715
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
0.5454896
LogD (pH = 7.4)
0.5455845
Log P
0.54559535
Molar Refractivity
47.3228
Polarizability
17.598307
Polar Surface Area
87.71
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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