Molecule

ID:58763

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇NO₅
Molecular Mass
279.28848
Exact Mass
279.11067265
Charge
0
InChI
InChI=1S/C14H17NO5/c16-7-10-11(17)12(18)13(19)14(20-10)15-6-5-8-3-1-2-4-9(8)15/h1-6,10-14,16-19H,7H2/t10?,11-,12?,13?,14-/m1/s1
InChIKey
HYLACZDFUVNNIQ-YZYFRFPQSA-N
Canonic Smiles
OCC1O[C@H](C(C([C@@H]1O)O)O)n1ccc2c1cccc2
Isomeric Smiles
c1ccc2c(c1)ccn2[C@@H]1OC([C@@H](O)C(O)C1O)CO
Calculated Properties
JChem
Acid pKa
12.360488
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
-0.11827833
LogD (pH = 7.4)
-0.118283026
Log P
-0.11827827
Molar Refractivity
69.7033
Polarizability
29.034979
Polar Surface Area
95.08
Rotatable Bonds
2
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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