Molecule

ID:66389

General Information
Structure
MolImage
Molecular Formula
C₅H₅N₃O₂
Molecular Mass
139.1121
Exact Mass
139.03817642
Charge
0
InChI
InChI=1S/C5H5N3O2/c6-5-7-1-3(2-8-5)4(9)10/h1-2H,(H,9,10)(H2,6,7,8)
InChIKey
CBRLWSXYXSFYSP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cnc(nc1)N
Isomeric Smiles
c1(ncc(cn1)C(=O)O)N
Calculated Properties
JChem
Acid pKa
3.923609
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-2.0396533
LogD (pH = 7.4)
-3.6514482
Log P
-0.44282156
Molar Refractivity
34.6249
Polarizability
12.143181
Polar Surface Area
89.1
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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