Molecule

ID:41624

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀N₂O₄
Molecular Mass
246.2188
Exact Mass
246.06405681
Charge
0
InChI
InChI=1S/C12H10N2O4/c1-2-17-12(16)10-8(7-18-14-10)11(15)9-5-3-4-6-13-9/h3-7H,2H2,1H3
InChIKey
PVXQAYAPUGAPBT-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1nocc1C(=O)c1ccccn1
Isomeric Smiles
c1(c(noc1)C(=O)OCC)C(=O)c1ncccc1
Calculated Properties
JChem
Acid pKa
19.077791
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.5112237
LogD (pH = 7.4)
1.5114545
Log P
1.5114574
Molar Refractivity
61.9485
Polarizability
23.437979
Polar Surface Area
82.29
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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