Molecule

ID:22509

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂O₅
Molecular Mass
252.22338
Exact Mass
252.07462149
Charge
0
InChI
InChI=1S/C11H12N2O5/c14-11(15)9-7-8(1-2-10(9)13(16)17)12-3-5-18-6-4-12/h1-2,7H,3-6H2,(H,14,15)
InChIKey
YLZSNFZNVCUXMM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(ccc1[N+](=O)[O-])N1CCOCC1
Isomeric Smiles
C1COCCN1c1ccc(c(c1)C(=O)O)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
2.973209
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-1.0265744
LogD (pH = 7.4)
-2.0173306
Log P
1.4603564
Molar Refractivity
64.142
Polarizability
23.146221
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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