Molecule

ID:40407

General Information
Structure
Molecular Formula
C₁₄H₁₁NO₄
Molecular Mass
257.24144
Exact Mass
257.06880784
Charge
0
InChI
InChI=1S/C14H11NO4/c1-10-2-5-12(6-3-10)19-14-7-4-11(9-16)8-13(14)15(17)18/h2-9H,1H3
InChIKey
IJROCTSVYNQYGY-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(c(c1)[N+](=O)[O-])Oc1ccc(cc1)C
Isomeric Smiles
c1(ccc(cc1[N+](=O)[O-])C=O)Oc1ccc(cc1)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.639441
LogD (pH = 7.4)
3.639441
Log P
3.639441
Molar Refractivity
71.2487
Polarizability
26.189322
Polar Surface Area
72.12
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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