Molecule

ID:2340

General Information
Structure
MolImage
Molecular Formula
C₉H₁₇NO₆
Molecular Mass
235.23438
Exact Mass
235.10558727
Charge
0
InChI
InChI=1S/C9H17NO6/c1-4(12)10-6-8(14)7(13)5(3-11)16-9(6)15-2/h5-9,11,13-14H,3H2,1-2H3,(H,10,12)/t5-,6-,7-,8-,9-/m0/s1
InChIKey
ZEVOCXOZYFLVKN-LJASKYJCSA-N
Canonic Smiles
CO[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1NC(=O)C)O)O
Isomeric Smiles
CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1NC(=O)C
Calculated Properties
JChem
Acid pKa
12.267522
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
-2.5774481
LogD (pH = 7.4)
-2.5774534
Log P
-2.577448
Molar Refractivity
51.7759
Polarizability
21.269253
Polar Surface Area
108.25
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.77
LOG S
0.0
Solubility (Water)
2.37e+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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