Molecule

ID:6114

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₁NO₆
Molecular Mass
311.33034
Exact Mass
311.1368874
Charge
0
InChI
InChI=1S/C15H21NO6/c1-8-2-4-9(5-3-8)10-6-15(22-16-10)14(20)13(19)12(18)11(7-17)21-15/h2-5,10-14,16-20H,6-7H2,1H3/t10-,11+,12+,13-,14+,15+/m0/s1
InChIKey
HRCKGDOSPBFICB-MZHQWRCYSA-N
Canonic Smiles
OC[C@H]1O[C@]2(ON[C@@H](C2)c2ccc(cc2)C)[C@@H]([C@H]([C@@H]1O)O)O
Isomeric Smiles
c1cc(C)ccc1[C@@H]1C[C@]2(ON1)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O
Calculated Properties
JChem
Acid pKa
12.074514
H Acceptors
7
H Donor
5
LogD (pH = 5.5)
0.058286276
LogD (pH = 7.4)
0.07766296
Log P
0.07792498
Molar Refractivity
86.235
Polarizability
30.843685
Polar Surface Area
111.41
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.33
LOG S
-1.05
Solubility (Water)
2.79e+01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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