Molecule

ID:121196

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇NO₃
Molecular Mass
247.28968
Exact Mass
247.12084341
Charge
0
InChI
InChI=1S/C14H17NO3/c1-18-9-8-15-10-11(6-7-14(16)17)12-4-2-3-5-13(12)15/h2-5,10H,6-9H2,1H3,(H,16,17)
InChIKey
LLFFYRADJLCLMX-UHFFFAOYSA-N
Canonic Smiles
COCCn1cc(c2c1cccc2)CCC(=O)O
Isomeric Smiles
n1(cc(c2c1cccc2)CCC(=O)O)CCOC
Calculated Properties
JChem
Acid pKa
4.5546083
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.3401133
LogD (pH = 7.4)
-0.4332864
Log P
2.3310254
Molar Refractivity
68.9933
Polarizability
27.696428
Polar Surface Area
51.46
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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