Molecule

ID:41206

General Information
Structure
Molecular Formula
C₁₄H₁₁NO₅
Molecular Mass
273.24084
Exact Mass
273.06372246
Charge
0
InChI
InChI=1S/C14H11NO5/c1-19-14(16)12-4-2-3-5-13(12)20-11-8-6-10(7-9-11)15(17)18/h2-9H,1H3
InChIKey
PVVIPSBIFWHOIX-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccccc1Oc1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
c1(C(=O)OC)c(Oc2ccc(cc2)[N+](=O)[O-])cccc1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.416994
LogD (pH = 7.4)
3.416994
Log P
3.416994
Molar Refractivity
71.6488
Polarizability
26.978163
Polar Surface Area
81.35
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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