Molecule

ID:63097

General Information
Structure
MolImage
Molecular Formula
C₇H₅N₃O₂
Molecular Mass
163.1335
Exact Mass
163.03817642
Charge
0
InChI
InChI=1S/C7H5N3O2/c11-7(12)5-1-4-3-9-10-6(4)8-2-5/h1-3H,(H,11,12)(H,8,9,10)
InChIKey
DRCBQOFOFJGWGA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc2cn[nH]c2nc1
Isomeric Smiles
c1(C(=O)O)cc2c([nH]nc2)nc1
Calculated Properties
JChem
Acid pKa
3.795403
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.6042988
LogD (pH = 7.4)
-3.1614664
Log P
0.10368022
Molar Refractivity
41.125
Polarizability
15.464745
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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