Molecule

ID:57336

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅NO₃
Molecular Mass
233.2631
Exact Mass
233.10519335
Charge
0
InChI
InChI=1S/C13H15NO3/c15-12(6-7-13(16)17)14-11-5-4-9-2-1-3-10(9)8-11/h4-5,8H,1-3,6-7H2,(H,14,15)(H,16,17)
InChIKey
XHCKXCXPITWYAM-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccc2c(c1)CCC2)CCC(=O)O
Isomeric Smiles
C(=O)(CCC(=O)O)Nc1cc2c(cc1)CCC2
Calculated Properties
JChem
Acid pKa
4.123443
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.6521152
LogD (pH = 7.4)
-1.0405518
Log P
2.0435045
Molar Refractivity
64.6955
Polarizability
24.062918
Polar Surface Area
66.4
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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