Molecule
ID:50997
General Information
Molecular Formula
C₁₀H₈N₄O₂
Molecular Mass
216.19612
Exact Mass
216.06472552
Charge
0
InChI
InChI=1S/C10H8N4O2/c1-5-7(3-11)9-12-4-8(10(15)16)6(2)14(9)13-5/h4H,1-2H3,(H,15,16)
InChIKey
SXUMHGDDWYNOLB-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(C)nn2c1ncc(c2C)C(=O)O
Isomeric Smiles
n12c(c(c(n1)C)C#N)ncc(c2C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.4561317
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.5413698
LogD (pH = 7.4)
-2.8919168
Log P
0.3629564
Molar Refractivity
66.4926
Polarizability
20.181189
Polar Surface Area
91.28
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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