Molecule

ID:2336

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄N₂O₅
Molecular Mass
254.23926
Exact Mass
254.09027156
Charge
0
InChI
InChI=1S/C11H14N2O5/c1-7(15)12-10(6-14)11(16)8-2-4-9(5-3-8)13(17)18/h2-5,10-11,14,16H,6H2,1H3,(H,12,15)/t10-,11-/m0/s1
InChIKey
PIVQDUYOEIAFDM-QWRGUYRKSA-N
Canonic Smiles
OC[C@@H]([C@H](c1ccc(cc1)[N+](=O)[O-])O)NC(=O)C
Isomeric Smiles
CC(=O)N[C@@H](CO)[C@@H](O)c1ccc(cc1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
12.445776
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-0.40282503
LogD (pH = 7.4)
-0.40282834
Log P
-0.40282485
Molar Refractivity
63.2249
Polarizability
23.964779
Polar Surface Area
115.38
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.13
LOG S
-1.93
Solubility (Water)
2.97e+00 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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