Molecule

ID:30693

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₄
Molecular Mass
248.23468
Exact Mass
248.07970687
Charge
0
InChI
InChI=1S/C12H12N2O4/c1-17-9-5-3-2-4-8(9)12-13-10(18-14-12)6-7-11(15)16/h2-5H,6-7H2,1H3,(H,15,16)
InChIKey
IQXXNMCDSHIYDO-UHFFFAOYSA-N
Canonic Smiles
COc1ccccc1c1noc(n1)CCC(=O)O
Isomeric Smiles
c1(nc(on1)CCC(=O)O)c1c(OC)cccc1
Calculated Properties
JChem
Acid pKa
4.12079
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.5643288
LogD (pH = 7.4)
-1.1482414
Log P
1.9586488
Molar Refractivity
73.8824
Polarizability
24.331573
Polar Surface Area
85.45
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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