Molecule

ID:71494

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃NO₃
Molecular Mass
207.22582
Exact Mass
207.08954328
Charge
0
InChI
InChI=1S/C11H13NO3/c1-8-2-4-9(5-3-8)12-10(13)6-7-11(14)15/h2-5H,6-7H2,1H3,(H,12,13)(H,14,15)
InChIKey
OHHAQFFMXQEGMP-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccc(cc1)C)CCC(=O)O
Isomeric Smiles
C(=O)(CCC(=O)O)Nc1ccc(C)cc1
Calculated Properties
JChem
Acid pKa
4.1516156
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.18466115
LogD (pH = 7.4)
-1.5165466
Log P
1.5492404
Molar Refractivity
56.8555
Polarizability
21.19005
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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