Molecule

ID:70179

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₂O₂
Molecular Mass
176.17202
Exact Mass
176.05857751
Charge
0
InChI
InChI=1S/C9H8N2O2/c10-5-7-1-3-8(4-2-7)11-6-9(12)13/h1-4,11H,6H2,(H,12,13)
InChIKey
KJRQMXRCZULRHF-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(cc1)NCC(=O)O
Isomeric Smiles
C(=O)(CNc1ccc(cc1)C#N)O
Calculated Properties
JChem
Acid pKa
3.4276302
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.5289489
LogD (pH = 7.4)
-2.670841
Log P
0.78010345
Molar Refractivity
48.058
Polarizability
17.518726
Polar Surface Area
73.12
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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