Molecule

ID:35831

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇NO₃
Molecular Mass
247.28968
Exact Mass
247.12084341
Charge
0
InChI
InChI=1S/C14H17NO3/c1-3-9(2)12(14(17)18)15-8-10-6-4-5-7-11(10)13(15)16/h4-7,9,12H,3,8H2,1-2H3,(H,17,18)
InChIKey
SDNDNHOVHJTJPB-UHFFFAOYSA-N
Canonic Smiles
CCC(C(N1Cc2c(C1=O)cccc2)C(=O)O)C
Isomeric Smiles
N1(C(=O)c2c(C1)cccc2)C(C(=O)O)C(CC)C
Calculated Properties
JChem
Acid pKa
3.7950263
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.694263
LogD (pH = 7.4)
-0.86338943
Log P
2.401277
Molar Refractivity
67.6595
Polarizability
25.844564
Polar Surface Area
57.61
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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