Molecule

ID:61759

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₅NO₃
Molecular Mass
245.2738
Exact Mass
245.10519335
Charge
0
InChI
InChI=1S/C14H15NO3/c16-11-3-4-12-10(9-15-5-1-2-6-15)7-14(17)18-13(12)8-11/h3-4,7-8,16H,1-2,5-6,9H2
InChIKey
UJVZAUBWPMKTOP-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc2c(c1)oc(=O)cc2CN1CCCC1
Isomeric Smiles
c1(c2c(oc(=O)c1)cc(cc2)O)CN1CCCC1
Calculated Properties
JChem
Acid pKa
7.494002
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.8985023
LogD (pH = 7.4)
0.68360776
Log P
0.8138596
Molar Refractivity
68.854
Polarizability
26.306633
Polar Surface Area
49.77
Rotatable Bonds
2
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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