Molecule

ID:42902

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁NO₃
Molecular Mass
229.23134
Exact Mass
229.07389322
Charge
0
InChI
InChI=1S/C13H11NO3/c15-9-10-1-3-11(4-2-10)12-5-7-13(8-6-12)14(16)17/h1-8,15H,9H2
InChIKey
MDUQVWINYYIMOQ-UHFFFAOYSA-N
Canonic Smiles
OCc1ccc(cc1)c1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
c1(ccc(cc1)c1ccc(cc1)CO)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
14.988214
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.7931056
LogD (pH = 7.4)
2.7931056
Log P
2.7931056
Molar Refractivity
65.3348
Polarizability
25.586119
Polar Surface Area
66.05
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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