Molecule

ID:14657

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₇NO₃
Molecular Mass
271.31108
Exact Mass
271.12084341
Charge
0
InChI
InChI=1S/C16H17NO3/c1-10-5-6-13-12(9-10)11-3-2-4-14(18)16(11)17(13)8-7-15(19)20/h5-6,9H,2-4,7-8H2,1H3,(H,19,20)
InChIKey
SWIWTDIKKNWYEX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCn1c2ccc(cc2c2c1C(=O)CCC2)C
Isomeric Smiles
c12c(c3c(n1CCC(=O)O)ccc(c3)C)CCCC2=O
Calculated Properties
JChem
Acid pKa
4.5003724
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.7122073
LogD (pH = 7.4)
-0.05669893
Log P
2.7519813
Molar Refractivity
76.0126
Polarizability
30.020391
Polar Surface Area
59.3
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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