Molecule

ID:2184

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂N₂O₈
Molecular Mass
264.18948
Exact Mass
264.05936535
Charge
0
InChI
InChI=1S/C8H12N2O8/c11-1-2-3(12)4(13)5(14)8(18-2)6(15)10(17)7(16)9-8/h2-5,11-14,17H,1H2,(H,9,16)/t2-,3-,4+,5-,8-/m1/s1
InChIKey
IHDZZZHACPJCFJ-UXDJRKLDSA-N
Canonic Smiles
OC[C@H]1O[C@]2(NC(=O)N(C2=O)O)[C@@H]([C@H]([C@@H]1O)O)O
Isomeric Smiles
OC[C@H]1O[C@]2(NC(=O)N(O)C2=O)[C@H](O)[C@@H](O)[C@@H]1O
Calculated Properties
JChem
Acid pKa
5.1126766
H Acceptors
8
H Donor
6
LogD (pH = 5.5)
-3.8533576
LogD (pH = 7.4)
-5.117205
Log P
-3.3286788
Molar Refractivity
50.7306
Polarizability
20.81855
Polar Surface Area
159.79
Rotatable Bonds
1
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-2.29
LOG S
0.0
Solubility (Water)
2.62e+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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