Molecule
ID:114081
General Information
Molecular Formula
C₁₇H₂₀N₂O₂
Molecular Mass
284.3529
Exact Mass
284.15247789
Charge
0
InChI
InChI=1S/C17H20N2O2/c1-19-16(17(20)21)11-15(18-19)14-9-7-13(8-10-14)12-5-3-2-4-6-12/h7-12H,2-6H2,1H3,(H,20,21)
InChIKey
PXBJIFXIBAKFEK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(nn1C)c1ccc(cc1)C1CCCCC1
Isomeric Smiles
c1(n(nc(c1)c1ccc(cc1)C1CCCCC1)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.2777114
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.9171357
LogD (pH = 7.4)
0.69483167
Log P
4.1267548
Molar Refractivity
93.0509
Polarizability
32.42604
Polar Surface Area
55.12
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Loading...
Bioactivity
Loading...