Molecule

ID:57313

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃NO₃
Molecular Mass
207.22582
Exact Mass
207.08954328
Charge
0
InChI
InChI=1S/C11H13NO3/c1-2-5-10(13)12-9-7-4-3-6-8(9)11(14)15/h3-4,6-7H,2,5H2,1H3,(H,12,13)(H,14,15)
InChIKey
DTHMYEZSBFMJEA-UHFFFAOYSA-N
Canonic Smiles
CCCC(=O)Nc1ccccc1C(=O)O
Isomeric Smiles
c1(c(NC(=O)CCC)cccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.5604792
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.73018265
LogD (pH = 7.4)
-0.69278264
Log P
2.6636436
Molar Refractivity
57.4051
Polarizability
21.237913
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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