Molecule

ID:3413

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄N₂O₅
Molecular Mass
242.22856
Exact Mass
242.09027156
Charge
0
InChI
InChI=1S/C10H14N2O5/c1-12-3-5(9(15)11-10(12)16)7-2-6(14)8(4-13)17-7/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7-,8+/m1/s1
InChIKey
AMDJRICBYOAHBZ-PRJMDXOYSA-N
Canonic Smiles
OC[C@@H]1O[C@H](C[C@H]1O)c1cn(C)c(=O)[nH]c1=O
Isomeric Smiles
Cn1cc([C@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]c1=O
Calculated Properties
JChem
Acid pKa
9.645651
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-2.1862078
LogD (pH = 7.4)
-2.188609
Log P
-2.186177
Molar Refractivity
56.2406
Polarizability
22.001661
Polar Surface Area
99.1
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.22
LOG S
-0.55
Solubility (Water)
6.80e+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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