Molecule

ID:12946

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃NO₃
Molecular Mass
231.24722
Exact Mass
231.08954328
Charge
0
InChI
InChI=1S/C13H13NO3/c1-8-3-4-11-10(5-8)9(2)6-12(15)14(11)7-13(16)17/h3-6H,7H2,1-2H3,(H,16,17)
InChIKey
QBRVOOBQOYKADB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1c(=O)cc(c2c1ccc(c2)C)C
Isomeric Smiles
c1cc2c(cc1C)c(cc(=O)n2CC(=O)O)C
Calculated Properties
JChem
Acid pKa
4.0338902
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.27503303
LogD (pH = 7.4)
-1.3873032
Log P
1.7520077
Molar Refractivity
63.8029
Polarizability
23.961267
Polar Surface Area
57.61
Rotatable Bonds
2
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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