Molecule

ID:2065

General Information
Structure
MolImage
Molecular Formula
C₈H₁₅NO₆
Molecular Mass
221.2078
Exact Mass
221.08993721
Charge
0
InChI
InChI=1S/C8H15NO6/c1-3(11)9-8-7(14)6(13)5(12)4(2-10)15-8/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7-,8-/m0/s1
InChIKey
IBONACLSSOLHFU-RLMOJYMMSA-N
Canonic Smiles
OC[C@@H]1O[C@H](NC(=O)C)[C@H]([C@@H]([C@H]1O)O)O
Isomeric Smiles
CC(=O)N[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O
Calculated Properties
JChem
Acid pKa
11.47431
H Acceptors
6
H Donor
5
LogD (pH = 5.5)
-3.2205749
LogD (pH = 7.4)
-3.2206073
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
-2.55
LOG S
0.06
Solubility (Water)
2.55e+02 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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