Molecule

ID:25671

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁NO₅
Molecular Mass
225.19804
Exact Mass
225.06372246
Charge
0
InChI
InChI=1S/C10H11NO5/c1-6-3-4-9(8(5-6)11(14)15)16-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13)
InChIKey
QWOCFVIACPYANN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(Oc1ccc(cc1[N+](=O)[O-])C)C
Isomeric Smiles
[N+](=O)(c1c(OC(C(=O)O)C)ccc(c1)C)[O-]
Calculated Properties
JChem
Acid pKa
2.8377206
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.16238862
LogD (pH = 7.4)
-1.1608567
Log P
2.3157277
Molar Refractivity
54.4614
Polarizability
20.801146
Polar Surface Area
89.67
Rotatable Bonds
4
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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