Molecule

ID:43647

General Information
Structure
MolImage
Molecular Formula
C₅H₅N₃O₂
Molecular Mass
139.1121
Exact Mass
139.03817642
Charge
0
InChI
InChI=1S/C5H5N3O2/c9-5-6-2-1-4(8-5)3-7-10/h1-3,10H,(H,6,8,9)/b7-3+
InChIKey
XBWGLAJSRHRQSF-XVNBXDOJSA-N
Canonic Smiles
O/N=C/c1cc[nH]c(=O)n1
Isomeric Smiles
n1c(=O)[nH]ccc1/C=N/O
Calculated Properties
JChem
Acid pKa
8.235719
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.29198873
LogD (pH = 7.4)
-0.35006216
Log P
-0.29118088
Molar Refractivity
34.2333
Polarizability
12.433422
Polar Surface Area
74.05
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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