Molecule

ID:59057

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂O₅
Molecular Mass
252.22338
Exact Mass
252.07462149
Charge
0
InChI
InChI=1S/C11H12N2O5/c1-7(14)8-2-3-9(10(6-8)13(17)18)12-5-4-11(15)16/h2-3,6,12H,4-5H2,1H3,(H,15,16)
InChIKey
FONZPRUZDXLJFF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCNc1ccc(cc1[N+](=O)[O-])C(=O)C
Isomeric Smiles
[N+](=O)(c1cc(C(=O)C)ccc1NCCC(=O)O)[O-]
Calculated Properties
JChem
Acid pKa
3.1440086
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-1.0210562
LogD (pH = 7.4)
-2.1461313
Log P
1.3086517
Molar Refractivity
64.7633
Polarizability
23.253033
Polar Surface Area
112.22
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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