Molecule

ID:59092

General Information
Structure
Molecular Formula
C₁₃H₁₁NO₄
Molecular Mass
245.23074
Exact Mass
245.06880784
Charge
0
InChI
InChI=1S/C13H11NO4/c1-8-5-11(12(14(16)17)6-9(8)2)13-4-3-10(7-15)18-13/h3-7H,1-2H3
InChIKey
XYFBIXLIJOSHED-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(o1)c1cc(C)c(cc1[N+](=O)[O-])C
Isomeric Smiles
c1c(c(cc(c1[N+](=O)[O-])c1ccc(o1)C=O)C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.2800484
LogD (pH = 7.4)
3.2800484
Log P
3.2800484
Molar Refractivity
67.4537
Polarizability
25.447563
Polar Surface Area
76.03
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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