Molecule

ID:92169

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-ZTVVOAFPSA-N
Canonic Smiles
OC[C@H]1OC(O)[C@H]([C@H]([C@@H]1O)O)NC(=O)C
Isomeric Smiles
[C@@H]1(NC(=O)C)C(O)O[C@H](CO)[C@@H](O)[C@@H]1O
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
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation