Molecule

ID:17759

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀N₂O₄
Molecular Mass
222.1974
Exact Mass
222.06405681
Charge
0
InChI
InChI=1S/C10H10N2O4/c13-9(14)5-1-4-8-11-10(12-16-8)7-3-2-6-15-7/h2-3,6H,1,4-5H2,(H,13,14)
InChIKey
OYBFESAUWPXSBZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCc1onc(n1)c1ccco1
Isomeric Smiles
c1(c2ccco2)nc(on1)CCCC(=O)O
Calculated Properties
JChem
Acid pKa
3.9143612
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.03806647
LogD (pH = 7.4)
-1.6036571
Log P
1.6305681
Molar Refractivity
64.4111
Polarizability
20.599468
Polar Surface Area
89.36
Rotatable Bonds
5
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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