Molecule

ID:52866

General Information
Structure
MolImage
Molecular Formula
C₇H₅N₃O₂
Molecular Mass
163.1335
Exact Mass
163.03817642
Charge
0
InChI
InChI=1S/C7H5N3O2/c11-7(12)5-4-10-2-1-8-3-6(10)9-5/h1-4H,(H,11,12)
InChIKey
KVRLBPBHYUWTAR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cn2c(n1)cncc2
Isomeric Smiles
c1cn2c(cn1)nc(c2)C(=O)O
Calculated Properties
JChem
Acid pKa
3.211986
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.7124257
LogD (pH = 7.4)
-3.8638597
Log P
-0.41468978
Molar Refractivity
40.6637
Polarizability
14.831688
Polar Surface Area
67.49
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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