Molecule

ID:50315

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁NO₃
Molecular Mass
229.23134
Exact Mass
229.07389322
Charge
0
InChI
InChI=1S/C13H11NO3/c15-13(16)11-6-7-12(14-8-11)17-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,15,16)
InChIKey
GZIVKNLUMBURSC-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(nc1)OCc1ccccc1
Isomeric Smiles
c1(C(=O)O)cnc(OCc2ccccc2)cc1
Calculated Properties
JChem
Acid pKa
3.770429
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.83994204
LogD (pH = 7.4)
-0.70296335
Log P
2.5744157
Molar Refractivity
62.5466
Polarizability
23.873081
Polar Surface Area
59.42
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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