Molecule

ID:27

General Information
Structure
MolImage
Molecular Formula
C₈H₁₅NO₆
Molecular Mass
221.2078
Exact Mass
221.08993721
Charge
0
InChI
InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8?/m1/s1
InChIKey
OVRNDRQMDRJTHS-RTRLPJTCSA-N
Canonic Smiles
OC[C@H]1OC(O)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C
Isomeric Smiles
[C@H]1([C@H]([C@@H]([C@H](OC1O)CO)O)O)NC(=O)C
Calculated Properties
JChem
Acid pKa
11.60413
H Acceptors
6
H Donor
5
LogD (pH = 5.5)
-3.2205749
LogD (pH = 7.4)
-3.2206008
Log P
-3.2205744
Molar Refractivity
47.0247
Polarizability
19.398714
Polar Surface Area
119.25
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-2.6
LOG S
0.06
Solubility (Water)
2.54e+02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
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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