Molecule

ID:115638

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁NO₃
Molecular Mass
229.23134
Exact Mass
229.07389322
Charge
0
InChI
InChI=1S/C13H11NO3/c15-12(16)13(6-7-13)11-8-10(17-14-11)9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,15,16)
InChIKey
BLXNWPUGIMDNOC-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1(CC1)c1noc(c1)c1ccccc1
Isomeric Smiles
C1(c2noc(c2)c2ccccc2)(CC1)C(=O)O
Calculated Properties
JChem
Acid pKa
4.4111247
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.4425503
LogD (pH = 7.4)
-0.31552058
Log P
2.563891
Molar Refractivity
60.7226
Polarizability
24.408236
Polar Surface Area
63.33
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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