Molecule

ID:13525

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅NO₃
Molecular Mass
233.2631
Exact Mass
233.10519335
Charge
0
InChI
InChI=1S/C13H15NO3/c1-8(2)6-14-7-9-4-3-5-10(13(16)17)11(9)12(14)15/h3-5,8H,6-7H2,1-2H3,(H,16,17)
InChIKey
KFXDPJMOALONTC-UHFFFAOYSA-N
Canonic Smiles
CC(CN1Cc2c(C1=O)c(ccc2)C(=O)O)C
Isomeric Smiles
c1(cccc2c1C(=O)N(C2)CC(C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.614444
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.042878035
LogD (pH = 7.4)
-1.4136115
Log P
1.9243516
Molar Refractivity
64.4848
Polarizability
23.983957
Polar Surface Area
57.61
Rotatable Bonds
3
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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