Molecule

ID:119814

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇NO₄
Molecular Mass
251.27838
Exact Mass
251.11575803
Charge
0
InChI
InChI=1S/C13H17NO4/c1-17-11-5-8-3-4-14-10(7-13(15)16)9(8)6-12(11)18-2/h5-6,10,14H,3-4,7H2,1-2H3,(H,15,16)
InChIKey
UEXHGUMUCVTSNK-UHFFFAOYSA-N
Canonic Smiles
COc1cc2C(NCCc2cc1OC)CC(=O)O
Isomeric Smiles
c12C(CC(=O)O)NCCc2cc(c(c1)OC)OC
Calculated Properties
JChem
Acid pKa
3.2098737
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.4419571
LogD (pH = 7.4)
-1.4471505
Log P
-1.4408926
Molar Refractivity
65.9962
Polarizability
25.827818
Polar Surface Area
67.79
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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