Molecule

ID:30584

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆N₂O₃
Molecular Mass
248.27774
Exact Mass
248.11609238
Charge
0
InChI
InChI=1S/C13H16N2O3/c16-12(9-15-6-1-2-7-15)14-11-5-3-4-10(8-11)13(17)18/h3-5,8H,1-2,6-7,9H2,(H,14,16)(H,17,18)
InChIKey
ZXDULTRXPQLUDO-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1cccc(c1)C(=O)O)CN1CCCC1
Isomeric Smiles
C(=O)(c1cc(NC(=O)CN2CCCC2)ccc1)O
Calculated Properties
JChem
Acid pKa
3.7117293
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.5133322
LogD (pH = 7.4)
-1.7239809
Log P
-1.5177894
Molar Refractivity
69.1472
Polarizability
25.715445
Polar Surface Area
69.64
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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