Molecule

ID:90047

General Information
Structure
MolImage
Molecular Formula
C₈H₁₆N₂O₅
Molecular Mass
220.22304
Exact Mass
220.10592162
Charge
0
InChI
InChI=1S/C8H16N2O5/c1-3(12)10-5-7(14)6(13)4(2-11)15-8(5)9/h4-8,11,13-14H,2,9H2,1H3,(H,10,12)/t4-,5+,6+,7+,8+/m1/s1
InChIKey
MCGXOCXFFNKASF-LQOSVEJXSA-N
Canonic Smiles
OC[C@H]1O[C@H](N)[C@H]([C@@H]([C@H]1O)O)NC(=O)C
Isomeric Smiles
OC[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)N)NC(=O)C)O)O
Calculated Properties
JChem
Acid pKa
12.507108
H Acceptors
6
H Donor
5
LogD (pH = 5.5)
-4.792502
LogD (pH = 7.4)
-3.4623196
Log P
-3.3274562
Molar Refractivity
48.6822
Polarizability
20.21645
Polar Surface Area
125.04
Rotatable Bonds
2
Lipinski's Rule of Five
true
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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