Molecule

ID:42497

General Information
Structure
Molecular Formula
C₁₄H₁₇NO₃
Molecular Mass
247.28968
Exact Mass
247.12084341
Charge
0
InChI
InChI=1S/C14H17NO3/c1-3-4-5-13-15-11-8-10(9-14(16)17-2)6-7-12(11)18-13/h6-8H,3-5,9H2,1-2H3
InChIKey
YOUPSOBOVABQRX-UHFFFAOYSA-N
Canonic Smiles
CCCCc1oc2c(n1)cc(cc2)CC(=O)OC
Isomeric Smiles
n1c(oc2c1cc(CC(=O)OC)cc2)CCCC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.8162374
LogD (pH = 7.4)
2.8162456
Log P
2.8162456
Molar Refractivity
67.0694
Polarizability
27.394983
Polar Surface Area
52.33
Rotatable Bonds
6
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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