Molecule

ID:121234

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈N₂O₃
Molecular Mass
204.18212
Exact Mass
204.05349213
Charge
0
InChI
InChI=1S/C10H8N2O3/c13-9-7(6-4-2-1-3-5-6)8(10(14)15)11-12-9/h1-5,7H,(H,12,13)(H,14,15)
InChIKey
GPBFDQSZZHMUQB-UHFFFAOYSA-N
Canonic Smiles
O=C1NN=C(C1c1ccccc1)C(=O)O
Isomeric Smiles
C1(=NNC(=O)C1c1ccccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
2.9872866
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.1926992
LogD (pH = 7.4)
-2.1946507
Log P
1.2814505
Molar Refractivity
51.2826
Polarizability
19.477493
Polar Surface Area
78.76
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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