Molecule

ID:3314

General Information
Structure
MolImage
Molecular Formula
C₈H₁₅NO₇
Molecular Mass
237.2072
Exact Mass
237.08485183
Charge
0
InChI
InChI=1S/C8H15NO7/c1-15-8(14)9-7-6(13)5(12)4(11)3(2-10)16-7/h3-7,10-13H,2H2,1H3,(H,9,14)/t3-,4-,5+,6-,7-/m0/s1
InChIKey
IZZJOGWXTFEDLL-ZYNSJIGGSA-N
Canonic Smiles
OC[C@@H]1O[C@H](NC(=O)OC)[C@H]([C@@H]([C@H]1O)O)O
Isomeric Smiles
COC(=O)N[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O
Calculated Properties
JChem
Acid pKa
12.224797
H Acceptors
6
H Donor
5
LogD (pH = 5.5)
-2.6012833
LogD (pH = 7.4)
-2.6012895
Log P
-2.6012833
Molar Refractivity
48.6483
Polarizability
20.179205
Polar Surface Area
128.48
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-2.44
LOG S
0.1
Solubility (Water)
2.99e+02 g/l
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