Molecule

ID:35067

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅NO₃
Molecular Mass
233.2631
Exact Mass
233.10519335
Charge
0
InChI
InChI=1S/C13H15NO3/c1-9-8-10-4-2-3-5-11(10)14(9)12(15)6-7-13(16)17/h2-5,9H,6-8H2,1H3,(H,16,17)
InChIKey
ODIZGPXUVVEESJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCC(=O)N1C(C)Cc2c1cccc2
Isomeric Smiles
N1(C(Cc2c1cccc2)C)C(=O)CCC(=O)O
Calculated Properties
JChem
Acid pKa
4.322486
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.15282127
LogD (pH = 7.4)
-1.5901601
Log P
1.3563485
Molar Refractivity
62.6586
Polarizability
24.211561
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
No Data Available
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Molecule Details
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References
Bioactivity
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