Molecule

ID:3643

General Information
Structure
MolImage
Molecular Formula
C₉H₁₆N₂O₈
Molecular Mass
280.23194
Exact Mass
280.09066548
Charge
0
InChI
InChI=1S/C9H16N2O8/c1-18-8(17)11-9(7(10)16)6(15)5(14)4(13)3(2-12)19-9/h3-6,12-15H,2H2,1H3,(H2,10,16)(H,11,17)/t3-,4-,5+,6-,9+/m0/s1
InChIKey
ZQTAMPRAONLFQI-HYMLEYLXSA-N
Canonic Smiles
OC[C@@H]1O[C@@](NC(=O)OC)(C(=O)N)[C@H]([C@@H]([C@H]1O)O)O
Isomeric Smiles
COC(=O)N[C@]1(O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C(=O)N
Calculated Properties
JChem
Acid pKa
11.951047
H Acceptors
7
H Donor
6
LogD (pH = 5.5)
-3.3915572
LogD (pH = 7.4)
-3.3915687
Log P
-3.3915572
Molar Refractivity
56.8129
Polarizability
23.345192
Polar Surface Area
171.57
Rotatable Bonds
4
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-2.38
LOG S
-0.34
Solubility (Water)
1.29e+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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