Molecule

ID:17583

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₅NO₄
Molecular Mass
261.2732
Exact Mass
261.10010797
Charge
0
InChI
InChI=1S/C14H15NO4/c16-13-12-9(3-1-5-11(12)14(17)18)7-15(13)8-10-4-2-6-19-10/h1,3,5,10H,2,4,6-8H2,(H,17,18)
InChIKey
VCTPYRUECQNABJ-UHFFFAOYSA-N
Canonic Smiles
O=C1N(CC2CCCO2)Cc2c1c(ccc2)C(=O)O
Isomeric Smiles
c12c(CN(C2=O)CC2CCCO2)cccc1C(=O)O
Calculated Properties
JChem
Acid pKa
3.6139753
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.7832581
LogD (pH = 7.4)
-2.2394817
Log P
1.0986375
Molar Refractivity
68.9953
Polarizability
25.828876
Polar Surface Area
66.84
Rotatable Bonds
3
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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