Molecule

ID:34288

General Information
Structure
Molecular Formula
C₁₁H₁₂N₂O₅
Molecular Mass
252.22338
Exact Mass
252.07462149
Charge
0
InChI
InChI=1S/C11H12N2O5/c14-11(15)8-2-1-3-9(13(16)17)10(8)12-4-6-18-7-5-12/h1-3H,4-7H2,(H,14,15)
InChIKey
HMDGHIWDEAZTDZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccc(c1N1CCOCC1)[N+](=O)[O-]
Isomeric Smiles
c1cc(c(c(c1)C(=O)O)N1CCOCC1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
4.0343847
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-0.01614242
LogD (pH = 7.4)
-1.6786604
Log P
1.4603564
Molar Refractivity
64.142
Polarizability
23.146383
Polar Surface Area
95.59
Rotatable Bonds
3
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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