Molecule

ID:11319

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀N₂O₃
Molecular Mass
218.2087
Exact Mass
218.06914219
Charge
0
InChI
InChI=1S/C11H10N2O3/c1-13-11(16)8-5-3-2-4-7(8)9(12-13)6-10(14)15/h2-5H,6H2,1H3,(H,14,15)
InChIKey
FJIQQZXHNOTAEI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1nn(C)c(=O)c2c1cccc2
Isomeric Smiles
n1n(c(=O)c2c(c1CC(=O)O)cccc2)C
Calculated Properties
JChem
Acid pKa
3.6900432
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.85748726
LogD (pH = 7.4)
-2.3585188
Log P
0.95093864
Molar Refractivity
57.2371
Polarizability
21.086506
Polar Surface Area
69.97
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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