Molecule

ID:87339

General Information
Structure
Molecular Formula
C₁₃H₁₄N₂O₃
Molecular Mass
246.26186
Exact Mass
246.10044232
Charge
0
InChI
InChI=1S/C13H14N2O3/c1-13(2,3)18-12(17)15-11-5-4-9(8-16)6-10(11)7-14-15/h4-8H,1-3H3
InChIKey
OXWGPXBJKZYTIF-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc2c(c1)cnn2C(=O)OC(C)(C)C
Isomeric Smiles
n1(c2ccc(cc2cn1)C=O)C(=O)OC(C)(C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.00187
LogD (pH = 7.4)
2.00187
Log P
2.00187
Molar Refractivity
67.3566
Polarizability
26.499746
Polar Surface Area
61.19
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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