Molecule

ID:2954

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₃NO₆
Molecular Mass
301.33552
Exact Mass
301.15253746
Charge
0
InChI
InChI=1S/C14H23NO6/c1-7(2)5-10(15-8(3)16)12-9(14(19)20-4)6-11(21-12)13(17)18/h7,9-12H,5-6H2,1-4H3,(H,15,16)(H,17,18)/t9-,10+,11-,12-/m1/s1
InChIKey
MUJPWSPVNZGJOW-WRWGMCAJSA-N
Canonic Smiles
COC(=O)[C@@H]1C[C@@H](O[C@H]1[C@@H](NC(=O)C)CC(C)C)C(=O)O
Isomeric Smiles
[C@@H]1([C@@H](O[C@H](C1)C(=O)O)[C@@H](NC(=O)C)CC(C)C)C(=O)OC
Calculated Properties
JChem
Acid pKa
3.8859835
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.1220859
LogD (pH = 7.4)
-2.7236419
Log P
0.49714756
Molar Refractivity
72.3946
Polarizability
29.113537
Polar Surface Area
101.93
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.82
LOG S
-1.51
Solubility (Water)
9.29e+00 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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