Molecule

ID:16689

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀N₂O₃
Molecular Mass
206.198
Exact Mass
206.06914219
Charge
0
InChI
InChI=1S/C10H10N2O3/c1-10(9(14)15)6-8(13)12-5-3-2-4-7(12)11-10/h2-5H,6H2,1H3,(H,14,15)
InChIKey
WIALVETYYPLERK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1(C)CC(=O)n2c(=N1)cccc2
Isomeric Smiles
n12c(=NC(CC1=O)(C(=O)O)C)cccc2
Calculated Properties
JChem
Acid pKa
3.802226
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.5817252
LogD (pH = 7.4)
-3.1199272
Log P
-0.022019623
Molar Refractivity
53.2485
Polarizability
19.732546
Polar Surface Area
69.97
Rotatable Bonds
1
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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