Molecule

ID:78435

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅NO₃
Molecular Mass
221.2524
Exact Mass
221.10519335
Charge
0
InChI
InChI=1S/C12H15NO3/c14-12(15)9-6-7-13-11(8-9)16-10-4-2-1-3-5-10/h6-8,10H,1-5H2,(H,14,15)
InChIKey
FSXGMVHSSOAENQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccnc(c1)OC1CCCCC1
Isomeric Smiles
n1c(cc(cc1)C(=O)O)OC1CCCCC1
Calculated Properties
JChem
Acid pKa
3.571125
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.7248819
LogD (pH = 7.4)
-0.7040729
Log P
2.649213
Molar Refractivity
58.9482
Polarizability
22.781195
Polar Surface Area
59.42
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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