Molecule
ID:113479
General Information
Molecular Formula
C₁₃H₁₄N₂O₄
Molecular Mass
262.26126
Exact Mass
262.09535694
Charge
0
InChI
InChI=1S/C13H14N2O4/c1-3-19-13(17)12-11(16)8-15(14-12)9-4-6-10(18-2)7-5-9/h4-8,16H,3H2,1-2H3
InChIKey
DEAWYDZTIUXURF-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1nn(cc1O)c1ccc(cc1)OC
Isomeric Smiles
n1c(c(cn1c1ccc(cc1)OC)O)C(=O)OCC
Calculated Properties
Provided by Enamine
CLogP
3.08
H Donor
1
Polar Surface Area
73.58
Rotatable Bonds
5
JChem
Log P
2.79
LogD (pH = 7.4)
1.62
LogD (pH = 5.5)
2.67
Rotatable Bonds
5
H Donor
1
H Acceptors
4
Polar Surface Area
73.58
Molar Refractivity
69
Polarizability
26.92
Acid pKa
5.94
Lipinski's Rule of Five
true
LOG S
-2.00
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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