Molecule

ID:2883

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄N₂O₅
Molecular Mass
242.22856
Exact Mass
242.09027156
Charge
0
InChI
InChI=1S/C10H14N2O5/c13-5-6-7(14)8(15)9(17-6)12-4-2-1-3-11-10(12)16/h1-4,6-9,13-15H,5H2,(H,11,16)/t6-,7-,8+,9+/m0/s1
InChIKey
MEPCJRCEYSZBDO-RBXMUDONSA-N
Canonic Smiles
OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)n1cccc[nH]c1=O
Isomeric Smiles
OC[C@@H]1O[C@H]([C@H](O)[C@H]1O)n1cccc[nH]c1=O
Calculated Properties
JChem
Acid pKa
10.287511
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
-2.0466835
LogD (pH = 7.4)
-2.047176
Log P
-2.0466774
Molar Refractivity
57.2595
Polarizability
22.28115
Polar Surface Area
102.26
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.36
LOG S
-0.12
Solubility (Water)
1.83e+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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