Molecule

ID:18296

General Information
Structure
Molecular Formula
C₁₃H₁₃NO₃
Molecular Mass
231.24722
Exact Mass
231.08954328
Charge
0
InChI
InChI=1S/C13H13NO3/c1-9-8-12(15)14(7-6-13(16)17)11-5-3-2-4-10(9)11/h2-5,8H,6-7H2,1H3,(H,16,17)
InChIKey
NPTAVQKWQVMARO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCn1c(=O)cc(c2c1cccc2)C
Isomeric Smiles
n1(c(=O)cc(c2c1cccc2)C)CCC(=O)O
Calculated Properties
JChem
Acid pKa
4.228965
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.18428397
LogD (pH = 7.4)
-1.5379437
Log P
1.475599
Molar Refractivity
63.4611
Polarizability
24.037445
Polar Surface Area
57.61
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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