Molecule
ID:68124
General Information
Molecular Formula
C₇H₄N₂O₂
Molecular Mass
148.11886
Exact Mass
148.02727738
Charge
0
InChI
InChI=1S/C7H4N2O2/c8-4-6-3-5(7(10)11)1-2-9-6/h1-3H,(H,10,11)
InChIKey
MPSVJNPESHZCIB-UHFFFAOYSA-N
Canonic Smiles
N#Cc1nccc(c1)C(=O)O
Isomeric Smiles
C(=O)(c1ccnc(c1)C#N)O
Calculated Properties
JChem
Acid pKa
3.5762966
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.2631283
LogD (pH = 7.4)
-2.6960673
Log P
0.6551028
Molar Refractivity
36.5069
Polarizability
13.661289
Polar Surface Area
73.98
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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