Molecule

ID:1587

General Information
Structure
MolImage
Molecular Formula
C₈H₁₆N₂O₆
Molecular Mass
236.22244
Exact Mass
236.10083624
Charge
0
InChI
InChI=1S/C8H16N2O6/c1-3(6(10)8(14)15)16-5(11)2-4(9)7(12)13/h3-6,11H,2,9-10H2,1H3,(H,12,13)(H,14,15)/t3-,4-,5-,6+/m0/s1
InChIKey
VCAYFLVMRCFGDV-OMMKOOBNSA-N
Canonic Smiles
O[C@H](C[C@@H](C(=O)O)N)O[C@H]([C@H](C(=O)O)N)C
Isomeric Smiles
C[C@H](O[C@H](O)C[C@H](N)C(=O)O)[C@@H](N)C(=O)O
Calculated Properties
JChem
Acid pKa
1.617884
H Acceptors
8
H Donor
5
LogD (pH = 5.5)
-6.2901597
LogD (pH = 7.4)
-6.323668
Log P
-6.2903776
Molar Refractivity
50.4724
Polarizability
21.108501
Polar Surface Area
156.1
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-4.21
LOG S
-0.92
Solubility (Water)
2.81e+01 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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