Molecule

ID:12337

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₆N₂O₄
Molecular Mass
276.28784
Exact Mass
276.111007
Charge
0
InChI
InChI=1S/C14H16N2O4/c1-9(17)16-8-7-10-3-2-4-11(14(10)16)15-12(18)5-6-13(19)20/h2-4H,5-8H2,1H3,(H,15,18)(H,19,20)
InChIKey
ROCYRFIEWHKAQL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCC(=O)Nc1cccc2c1N(CC2)C(=O)C
Isomeric Smiles
C(=O)(CCC(=O)Nc1cccc2CCN(c12)C(=O)C)O
Calculated Properties
JChem
Acid pKa
3.9000382
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.4281746
LogD (pH = 7.4)
-3.036089
Log P
0.17748387
Molar Refractivity
73.1028
Polarizability
27.30195
Polar Surface Area
86.71
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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