Molecule

ID:69041

General Information
Structure
MolImage
Molecular Formula
C₉H₇N₃O₂
Molecular Mass
189.17078
Exact Mass
189.05382648
Charge
0
InChI
InChI=1S/C9H7N3O2/c13-9(14)8-6(5-11-12-8)7-3-1-2-4-10-7/h1-5H,(H,11,12)(H,13,14)
InChIKey
HJVKSEDQRMTXQK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1n[nH]cc1c1ccccn1
Isomeric Smiles
[nH]1nc(c(c1)c1ccccn1)C(=O)O
Calculated Properties
JChem
Acid pKa
2.6324997
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.2242843
LogD (pH = 7.4)
-2.3232052
Log P
0.51702034
Molar Refractivity
49.2369
Polarizability
19.539043
Polar Surface Area
78.87
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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