Molecule

ID:76103

General Information
Structure
Molecular Formula
C₁₅H₂₁NO₆
Molecular Mass
311.33034
Exact Mass
311.1368874
Charge
0
InChI
InChI=1S/C15H21NO6/c1-9(18)16-12-14(20)13(19)11(7-17)22-15(12)21-8-10-5-3-2-4-6-10/h2-6,11-15,17,19-20H,7-8H2,1H3,(H,16,18)/t11-,12+,13+,14+,15-/m1/s1
InChIKey
SKOZFDIGKDPQBO-CAEXGNQWSA-N
Canonic Smiles
OC[C@H]1O[C@@H](OCc2ccccc2)[C@H]([C@@H]([C@H]1O)O)NC(=O)C
Isomeric Smiles
O([C@H]1[C@@H](NC(=O)C)[C@H](O)[C@@H](O)[C@H](O1)CO)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
12.357337
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
-0.8529751
LogD (pH = 7.4)
-0.8529792
Log P
-0.8529748
Molar Refractivity
76.3885
Polarizability
30.718012
Polar Surface Area
108.25
Rotatable Bonds
5
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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