Molecule

ID:73405

General Information
Structure
MolImage
Molecular Formula
C₉H₇N₃O₂
Molecular Mass
189.17078
Exact Mass
189.05382648
Charge
0
InChI
InChI=1S/C9H7N3O2/c13-9(14)8-5-7(11-12-8)6-3-1-2-4-10-6/h1-4H,5H2,(H,13,14)
InChIKey
VPRSLOWVCMJXHW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1=NN=C(C1)c1ccccn1
Isomeric Smiles
N1=C(CC(=N1)c1ccccn1)C(=O)O
Calculated Properties
JChem
Acid pKa
2.2338245
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.4299036
LogD (pH = 7.4)
-2.5133247
Log P
0.44789508
Molar Refractivity
48.1362
Polarizability
18.082136
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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