Molecule

ID:16562

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃NO₃
Molecular Mass
231.24722
Exact Mass
231.08954328
Charge
0
InChI
InChI=1S/C13H13NO3/c1-8-4-3-5-10-9(2)6-11(15)14(13(8)10)7-12(16)17/h3-6H,7H2,1-2H3,(H,16,17)
InChIKey
YYXUCGMHRWHUQW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1c(=O)cc(c2c1c(C)ccc2)C
Isomeric Smiles
c12n(c(=O)cc(c1cccc2C)C)CC(=O)O
Calculated Properties
JChem
Acid pKa
4.0450907
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.28576142
LogD (pH = 7.4)
-1.3806335
Log P
1.7520077
Molar Refractivity
63.8029
Polarizability
23.962233
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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