Molecule

ID:53057

General Information
Structure
MolImage
Molecular Formula
C₄H₅N₃O
Molecular Mass
111.102
Exact Mass
111.0432618
Charge
0
InChI
InChI=1S/C4H5N3O/c5-4(8)3-1-2-6-7-3/h1-2H,(H2,5,8)(H,6,7)
InChIKey
BNYCHCAYYYRJSH-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1cc[nH]n1
Isomeric Smiles
n1c(cc[nH]1)C(=O)N
Calculated Properties
JChem
Acid pKa
9.574353
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-0.48611802
LogD (pH = 7.4)
-0.48895487
Log P
-0.48607957
Molar Refractivity
28.4518
Polarizability
10.0599985
Polar Surface Area
71.77
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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