Molecule

ID:4060

General Information
Structure
Molecular Formula
C₁₀H₁₄N₂O₅
Molecular Mass
242.22856
Exact Mass
242.09027156
Charge
0
InChI
InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8-/m1/s1
InChIKey
IQFYYKKMVGJFEH-GJMOJQLCSA-N
Canonic Smiles
OC[C@@H]1O[C@H](C[C@H]1O)n1cc(C)c(=O)[nH]c1=O
Isomeric Smiles
Cc1cn([C@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]c1=O
Calculated Properties
JChem
Acid pKa
9.960277
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-1.1190685
LogD (pH = 7.4)
-1.1202337
Log P
-1.1190536
Molar Refractivity
55.412
Polarizability
22.001661
Polar Surface Area
99.1
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.32
LOG S
-0.56
Solubility (Water)
6.68e+01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
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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