Molecule

ID:58536

General Information
Structure
MolImage
Molecular Formula
C₈H₉N₃O₂
Molecular Mass
179.17596
Exact Mass
179.06947654
Charge
0
InChI
InChI=1S/C8H9N3O2/c1-2-13-8(12)7-3-5-11(10-7)6-4-9/h3,5H,2,6H2,1H3
InChIKey
RUGWKXCFPDGXNY-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1ccn(n1)CC#N
Isomeric Smiles
n1(ccc(n1)C(=O)OCC)CC#N
Calculated Properties
JChem
Acid pKa
11.388374
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.48317254
LogD (pH = 7.4)
0.4831288
Log P
0.48317328
Molar Refractivity
56.4272
Polarizability
17.01372
Polar Surface Area
67.91
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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