Molecule

ID:12349

General Information
Structure
Molecular Formula
C₁₃H₁₈N₂O₄
Molecular Mass
266.29302
Exact Mass
266.12665707
Charge
0
InChI
InChI=1S/C13H18N2O4/c1-18-10-7-11(19-2)15-12(14-10)8-5-3-4-6-9(8)13(16)17/h7-9H,3-6H2,1-2H3,(H,16,17)
InChIKey
ITLOSRQFUNFUGL-UHFFFAOYSA-N
Canonic Smiles
COc1cc(OC)nc(n1)C1CCCCC1C(=O)O
Isomeric Smiles
C1(C(CCCC1)c1nc(cc(n1)OC)OC)C(=O)O
Calculated Properties
JChem
Acid pKa
3.5764508
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
0.71439785
LogD (pH = 7.4)
-0.7428504
Log P
2.5049148
Molar Refractivity
68.3422
Polarizability
26.330105
Polar Surface Area
81.54
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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