Molecule

ID:34113

General Information
Structure
MolImage
Molecular Formula
C₉H₇N₃O₂
Molecular Mass
189.17078
Exact Mass
189.05382648
Charge
0
InChI
InChI=1S/C9H7N3O2/c13-9(14)7-4-2-1-3-6(7)8-10-5-11-12-8/h1-5H,(H,13,14)(H,10,11,12)
InChIKey
FLMBEEBBZPJTCX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccccc1c1n[nH]cn1
Isomeric Smiles
c1(ccccc1c1nc[nH]n1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.0983076
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.99854755
LogD (pH = 7.4)
-2.2233622
Log P
1.0680957
Molar Refractivity
61.2773
Polarizability
18.873362
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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