Molecule

ID:2462

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂N₂O₆
Molecular Mass
232.19068
Exact Mass
232.06953611
Charge
0
InChI
InChI=1S/C8H12N2O6/c11-1-2-3(12)4(13)5(14)6-9-7(15)8(16)10(2)6/h2-6,11-14H,1H2,(H,9,15)/t2-,3-,4+,5-,6-/m1/s1
InChIKey
OIURYJWYVIAOCW-VFUOTHLCSA-N
Canonic Smiles
OC[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@H]2N1C(=O)C(=O)N2)O
Isomeric Smiles
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2NC(=O)C(=O)N12
Calculated Properties
JChem
Acid pKa
9.940488
H Acceptors
6
H Donor
5
LogD (pH = 5.5)
-3.745134
LogD (pH = 7.4)
-3.746227
Log P
-3.7451203
Molar Refractivity
47.4227
Polarizability
19.296642
Polar Surface Area
130.33
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-2.47
LOG S
-0.09
Solubility (Water)
1.90e+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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