Molecule

ID:112952

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇NO₃
Molecular Mass
247.28968
Exact Mass
247.12084341
Charge
0
InChI
InChI=1S/C14H17NO3/c1-18-14(17)12-9-11(10-16)5-6-13(12)15-7-3-2-4-8-15/h5-6,9-10H,2-4,7-8H2,1H3
InChIKey
GDYZHUQIHFBIKV-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(C=O)ccc1N1CCCCC1
Isomeric Smiles
c1(c(N2CCCCC2)ccc(c1)C=O)C(=O)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.6476266
LogD (pH = 7.4)
2.647635
Log P
2.6476352
Molar Refractivity
71.2379
Polarizability
26.266815
Polar Surface Area
46.61
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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