Molecule

ID:65462

General Information
Structure
MolImage
Molecular Formula
C₇H₅N₃O₂
Molecular Mass
163.1335
Exact Mass
163.03817642
Charge
0
InChI
InChI=1S/C7H5N3O2/c11-7(12)5-4-1-2-8-6(4)10-3-9-5/h1-3H,(H,11,12)(H,8,9,10)
InChIKey
CSVBAOOXLRAOLW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ncnc2c1cc[nH]2
Isomeric Smiles
c12c(C(=O)O)ncnc1[nH]cc2
Calculated Properties
JChem
Acid pKa
0.7049076
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.6136925
LogD (pH = 7.4)
-1.6303536
Log P
-1.6135337
Molar Refractivity
40.6456
Polarizability
15.4796715
Polar Surface Area
78.87
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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