Molecule

ID:53330

General Information
Structure
Molecular Formula
C₁₇H₁₄N₂O₄
Molecular Mass
310.30406
Exact Mass
310.09535694
Charge
0
InChI
InChI=1S/C17H14N2O4/c1-2-23-17(22)13-14(20)12-9-6-10-18-15(12)19(16(13)21)11-7-4-3-5-8-11/h3-10,20H,2H2,1H3
InChIKey
JMWQFEZRVGPQGA-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(O)c2cccnc2n(c1=O)c1ccccc1
Isomeric Smiles
c1cnc2c(c1)c(O)c(c(=O)n2c1ccccc1)C(=O)OCC
Calculated Properties
JChem
Acid pKa
4.6156397
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.1300936
LogD (pH = 7.4)
-0.44184405
Log P
2.0656836
Molar Refractivity
83.8136
Polarizability
31.75437
Polar Surface Area
79.73
Rotatable Bonds
4
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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