Molecule

ID:104274

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₈N₂O₆
Molecular Mass
334.32392
Exact Mass
334.11648631
Charge
0
InChI
InChI=1S/C16H18N2O6/c19-12-5-6-13(20)17(12)9-10-1-3-11(4-2-10)16(23)24-18-14(21)7-8-15(18)22/h5-6,10-11H,1-4,7-9H2
InChIKey
JJAHTWIKCUJRDK-UHFFFAOYSA-N
Canonic Smiles
O=C(C1CCC(CC1)CN1C(=O)C=CC1=O)ON1C(=O)CCC1=O
Isomeric Smiles
O=C1CCC(=O)N1OC(=O)C1CCC(CC1)CN1C(=O)C=CC1=O
Calculated Properties
JChem
LogD (pH = 7.4)
0.29
LogD (pH = 5.5)
0.29
Log P
0.29
Rotatable Bonds
5
H Donor
0
H Acceptors
5
Lipinski's Rule of Five
true
Acid pKa
17.71
Polar Surface Area
101.06
Polarizability
32.84
Molar Refractivity
80.79
LOG S
-2.75
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation