Molecule
ID:42528
General Information
Molecular Formula
C₈H₇N₃O
Molecular Mass
161.16068
Exact Mass
161.05891186
Charge
0
InChI
InChI=1S/C8H7N3O/c9-4-3-8(12)11-7-2-1-5-10-6-7/h1-2,5-6H,3H2,(H,11,12)
InChIKey
QLZYGZVAUQLYOD-UHFFFAOYSA-N
Canonic Smiles
N#CCC(=O)Nc1cccnc1
Isomeric Smiles
C(=O)(CC#N)Nc1cnccc1
Calculated Properties
JChem
Acid pKa
9.041025
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.084995575
LogD (pH = 7.4)
-0.066715196
Log P
-0.056538932
Molar Refractivity
44.0875
Polarizability
16.01788
Polar Surface Area
65.78
Rotatable Bonds
2
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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