Molecule

ID:70391

General Information
Structure
MolImage
Molecular Formula
C₁₃H₉NO₂
Molecular Mass
211.21606
Exact Mass
211.06332853
Charge
0
InChI
InChI=1S/C13H9NO2/c15-14(16)11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)13/h1-6,8H,7H2
InChIKey
XFOHWECQTFIEIX-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc2-c3c(Cc2c1)cccc3
Isomeric Smiles
C1c2cc(ccc2c2ccccc12)[N+](=O)[O-]
Calculated Properties
JChem
LogD (pH = 7.4)
3.68
LogD (pH = 5.5)
3.68
Log P
3.68
Rotatable Bonds
1
H Donor
0
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
15.74
Polar Surface Area
43.14
Polarizability
22.01
Molar Refractivity
61.19
LOG S
-4.93
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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