Molecule

ID:73404

General Information
Structure
Molecular Formula
C₉H₇N₃O₂
Molecular Mass
189.17078
Exact Mass
189.05382648
Charge
0
InChI
InChI=1S/C9H7N3O2/c13-9(14)8-4-7(11-12-8)6-2-1-3-10-5-6/h1-3,5H,4H2,(H,13,14)
InChIKey
HIRAYXUEKSNNKE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1=NN=C(C1)c1cccnc1
Isomeric Smiles
N1=C(CC(=N1)c1cccnc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.1646428
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.8605876
LogD (pH = 7.4)
-2.905911
Log P
0.16478898
Molar Refractivity
48.5082
Polarizability
18.078493
Polar Surface Area
74.91
Rotatable Bonds
2
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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