Molecule

ID:15201

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₇NO₃
Molecular Mass
259.30038
Exact Mass
259.12084341
Charge
0
InChI
InChI=1S/C15H17NO3/c1-15(2,3)14(19)11-8-16(9-13(17)18)12-7-5-4-6-10(11)12/h4-8H,9H2,1-3H3,(H,17,18)
InChIKey
KWHJLJIDMPOHHZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1cc(c2c1cccc2)C(=O)C(C)(C)C
Isomeric Smiles
c12c(cn(c1cccc2)CC(=O)O)C(=O)C(C)(C)C
Calculated Properties
JChem
Acid pKa
4.3038244
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.9098864
LogD (pH = 7.4)
0.17064516
Log P
3.130851
Molar Refractivity
72.231
Polarizability
28.988039
Polar Surface Area
59.3
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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