Molecule
ID:57563
General Information
Molecular Formula
C₅H₅N₃O
Molecular Mass
123.1127
Exact Mass
123.0432618
Charge
0
InChI
InChI=1S/C5H5N3O/c1-4-7-8-5(9-4)2-3-6/h2H2,1H3
InChIKey
OFZOFWLYCRPADL-UHFFFAOYSA-N
Canonic Smiles
Cc1nnc(o1)CC#N
Isomeric Smiles
C(#N)Cc1nnc(o1)C
Calculated Properties
JChem
Acid pKa
10.242222
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
-0.8490156
LogD (pH = 7.4)
-0.8496312
Log P
-0.84900767
Molar Refractivity
31.1884
Polarizability
10.837559
Polar Surface Area
62.71
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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