Molecule

ID:51767

General Information
Structure
MolImage
Molecular Formula
C₁₀H₇N₃O₂
Molecular Mass
201.18148
Exact Mass
201.05382648
Charge
0
InChI
InChI=1S/C10H7N3O2/c1-15-10(14)8(5-12)9-3-2-7(4-11)6-13-9/h2-3,6,8H,1H3
InChIKey
XXLPXBLMHYJODO-UHFFFAOYSA-N
Canonic Smiles
N#CC(c1ccc(cn1)C#N)C(=O)OC
Isomeric Smiles
C(C(=O)OC)(C#N)c1ncc(C#N)cc1
Calculated Properties
JChem
Acid pKa
9.566342
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.5737513
LogD (pH = 7.4)
0.57084167
Log P
0.57379
Molar Refractivity
50.5984
Polarizability
19.287891
Polar Surface Area
86.77
Rotatable Bonds
3
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
No Data Available
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Molecule Details
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References
Bioactivity
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