Molecule

ID:28239

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO₃
Molecular Mass
219.23652
Exact Mass
219.08954328
Charge
0
InChI
InChI=1S/C12H13NO3/c14-11(8-2-1-3-8)13-10-6-4-9(5-7-10)12(15)16/h4-8H,1-3H2,(H,13,14)(H,15,16)
InChIKey
AQMTZERUYDGUNO-UHFFFAOYSA-N
Canonic Smiles
O=C(C1CCC1)Nc1ccc(cc1)C(=O)O
Isomeric Smiles
C(=O)(Nc1ccc(C(=O)O)cc1)C1CCC1
Calculated Properties
JChem
Acid pKa
4.1600065
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.7362977
LogD (pH = 7.4)
-0.967362
Log P
2.092904
Molar Refractivity
60.1774
Polarizability
22.351925
Polar Surface Area
66.4
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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