Molecule
ID:121145
General Information
Molecular Formula
C₁₀H₆N₂O
Molecular Mass
170.16744
Exact Mass
170.04801282
Charge
0
InChI
InChI=1S/C10H6N2O/c11-4-7-2-1-3-9-10(7)8(6-13)5-12-9/h1-3,5-6,12H
InChIKey
UEKTZTWPXLKXBB-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c[nH]c2c1c(C#N)ccc2
Isomeric Smiles
c1(c[nH]c2c1c(C#N)ccc2)C=O
Calculated Properties
JChem
Acid pKa
12.803497
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.6406063
LogD (pH = 7.4)
1.6406047
Log P
1.6406063
Molar Refractivity
49.4501
Polarizability
19.280285
Polar Surface Area
56.65
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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