Molecule

ID:35247

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₇NO₃
Molecular Mass
271.31108
Exact Mass
271.12084341
Charge
0
InChI
InChI=1S/C16H17NO3/c1-11-14(12(2)18)10-15(13-6-4-3-5-7-13)17(11)9-8-16(19)20/h3-7,10H,8-9H2,1-2H3,(H,19,20)
InChIKey
XFDINQMFYKEVAI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCn1c(cc(c1C)C(=O)C)c1ccccc1
Isomeric Smiles
n1(c(cc(c1C)C(=O)C)c1ccccc1)CCC(=O)O
Calculated Properties
JChem
Acid pKa
4.566835
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.3362592
LogD (pH = 7.4)
-0.43793797
Log P
2.3162374
Molar Refractivity
77.0637
Polarizability
30.5105
Polar Surface Area
59.3
Rotatable Bonds
5
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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