Molecule

ID:39810

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇NO₃
Molecular Mass
235.27898
Exact Mass
235.12084341
Charge
0
InChI
InChI=1S/C13H17NO3/c1-17-13(16)11-7-10(8-14-11)12(15)9-5-3-2-4-6-9/h7-9,14H,2-6H2,1H3
InChIKey
PFCVMRKPTWIDNP-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1[nH]cc(c1)C(=O)C1CCCCC1
Isomeric Smiles
c1(cc([nH]c1)C(=O)OC)C(=O)C1CCCCC1
Calculated Properties
JChem
Acid pKa
9.454444
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.6477113
LogD (pH = 7.4)
2.644086
Log P
2.6477578
Molar Refractivity
64.3246
Polarizability
24.696732
Polar Surface Area
59.16
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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