Molecule

ID:31014

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃NO₃
Molecular Mass
231.24722
Exact Mass
231.08954328
Charge
0
InChI
InChI=1S/C13H13NO3/c1-9(15)11-8-14(7-6-13(16)17)12-5-3-2-4-10(11)12/h2-5,8H,6-7H2,1H3,(H,16,17)
InChIKey
DWVWXXMZRUKODS-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCn1cc(c2c1cccc2)C(=O)C
Isomeric Smiles
c1(cn(c2c1cccc2)CCC(=O)O)C(=O)C
Calculated Properties
JChem
Acid pKa
4.4485526
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.481363
LogD (pH = 7.4)
-1.2817796
Log P
1.5683274
Molar Refractivity
63.228
Polarizability
25.303581
Polar Surface Area
59.3
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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