Molecule

ID:3386

General Information
Structure
MolImage
Molecular Formula
C₅H₈NO₇-
Molecular Mass
194.11952
Exact Mass
194.0300766
Charge
-1
InChI
InChI=1S/C5H9NO7/c7-1(3(9)5(11)12)2(8)4(10)6-13/h1-3,7-9,13H,(H,6,10)(H,11,12)/p-1/t1-,2-,3-/m1/s1
InChIKey
DMGBHBFPSRKPBV-ADNNCPOWSA-M
Canonic Smiles
ONC(=O)[C@@H]([C@H]([C@H](C(=O)[O-])O)O)O
Isomeric Smiles
ONC(=O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)[O-]
Calculated Properties
JChem
Acid pKa
3.167564
H Acceptors
7
H Donor
5
LogD (pH = 5.5)
-5.577307
LogD (pH = 7.4)
-6.7469845
Log P
-3.2692592
Molar Refractivity
46.5998
Polarizability
14.5874405
Polar Surface Area
150.15
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-2.28
LOG S
-0.23
Solubility (Water)
1.25e+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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