Molecule
ID:61440
General Information
Molecular Formula
C₅H₇N₃O
Molecular Mass
125.12858
Exact Mass
125.05891186
Charge
0
InChI
InChI=1S/C5H7N3O/c1-3-2-4(5(6)9)8-7-3/h2H,1H3,(H2,6,9)(H,7,8)
InChIKey
WRKWQCNJAZPEKK-UHFFFAOYSA-N
Canonic Smiles
Cc1cc([nH]n1)C(=O)N
Isomeric Smiles
c1(cc(n[nH]1)C)C(=O)N
Calculated Properties
JChem
Acid pKa
9.906526
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-0.82075286
LogD (pH = 7.4)
-0.8218783
Log P
-0.8205586
Molar Refractivity
33.2928
Polarizability
11.8011265
Polar Surface Area
71.77
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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