Molecule
ID:125001
General Information
Molecular Formula
C₁₃H₁₈N₂O₂
Molecular Mass
234.29422
Exact Mass
234.13682783
Charge
0
InChI
InChI=1S/C13H18N2O2/c14-10-6-7-12(16)11(8-10)15-13(17)9-4-2-1-3-5-9/h6-9,16H,1-5,14H2,(H,15,17)
InChIKey
WPKYEIQTHCNOBB-UHFFFAOYSA-N
Canonic Smiles
O=C(C1CCCCC1)Nc1cc(N)ccc1O
Isomeric Smiles
C(=O)(Nc1cc(N)ccc1O)C1CCCCC1
Calculated Properties
JChem
Acid pKa
9.662322
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
2.0497608
LogD (pH = 7.4)
2.187168
Log P
2.191967
Molar Refractivity
68.8045
Polarizability
25.433146
Polar Surface Area
75.35
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
No Data Available
Click here to submit data
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...