Molecule

ID:16999

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀N₂O₃
Molecular Mass
218.2087
Exact Mass
218.06914219
Charge
0
InChI
InChI=1S/C11H10N2O3/c14-10(15)5-6-13-11(16)9-4-2-1-3-8(9)7-12-13/h1-4,7H,5-6H2,(H,14,15)
InChIKey
CNIZVVZEHJBRLJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCn1ncc2c(c1=O)cccc2
Isomeric Smiles
c1(=O)n(ncc2c1cccc2)CCC(=O)O
Calculated Properties
JChem
Acid pKa
3.7783124
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.7953461
LogD (pH = 7.4)
-2.343993
Log P
0.92856103
Molar Refractivity
57.8582
Polarizability
21.087894
Polar Surface Area
69.97
Rotatable Bonds
3
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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