Molecule
ID:101953
General Information
Molecular Formula
C₄H₃N₃O
Molecular Mass
109.08612
Exact Mass
109.02761173
Charge
0
InChI
InChI=1S/C4H3N3O/c5-1-3-2-8-7-4(3)6/h2H,(H2,6,7)
InChIKey
LNFYBZNMQYBIIN-UHFFFAOYSA-N
Canonic Smiles
Nc1nocc1C#N
Isomeric Smiles
c1(c(noc1)N)C#N
Calculated Properties
JChem
Acid pKa
15.13011
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.040584292
LogD (pH = 7.4)
-0.04058107
Log P
-0.04058102
Molar Refractivity
28.2355
Polarizability
9.3879
Polar Surface Area
75.84
Rotatable Bonds
0
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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