Molecule

ID:91148

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁NO₃
Molecular Mass
229.23134
Exact Mass
229.07389322
Charge
0
InChI
InChI=1S/C13H11NO3/c15-14(16)12-6-8-13(9-7-12)17-10-11-4-2-1-3-5-11/h1-9H,10H2
InChIKey
YOVUXLHIVNBVKO-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(cc1)OCc1ccccc1
Isomeric Smiles
O(c1ccc(cc1)[N+](=O)[O-])Cc1ccccc1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.480032
LogD (pH = 7.4)
3.480032
Log P
3.480032
Molar Refractivity
64.4585
Polarizability
24.2906
Polar Surface Area
55.05
Rotatable Bonds
4
Lipinski's Rule of Five
true
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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