Molecule

ID:25703

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁NO₅
Molecular Mass
225.19804
Exact Mass
225.06372246
Charge
0
InChI
InChI=1S/C10H11NO5/c1-2-9(10(12)13)16-8-5-3-7(4-6-8)11(14)15/h3-6,9H,2H2,1H3,(H,12,13)
InChIKey
YPBRRZJQNAFLIJ-UHFFFAOYSA-N
Canonic Smiles
CCC(C(=O)O)Oc1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1ccc(OC(C(=O)O)CC)cc1)[O-]
Calculated Properties
JChem
Acid pKa
2.770212
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.341832
LogD (pH = 7.4)
-1.1714771
Log P
2.3248286
Molar Refractivity
54.9484
Polarizability
20.869452
Polar Surface Area
92.35
Rotatable Bonds
5
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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