Molecule

ID:35528

General Information
Structure
Molecular Formula
C₁₄H₁₆N₂O₃
Molecular Mass
260.28844
Exact Mass
260.11609238
Charge
0
InChI
InChI=1S/C14H16N2O3/c1-2-3-8-19-11-6-4-10(5-7-11)13-12(14(17)18)9-15-16-13/h4-7,9H,2-3,8H2,1H3,(H,15,16)(H,17,18)
InChIKey
RECQBVSLKXJYTE-UHFFFAOYSA-N
Canonic Smiles
CCCCOc1ccc(cc1)c1n[nH]cc1C(=O)O
Isomeric Smiles
c1(c(n[nH]c1)c1ccc(cc1)OCCCC)C(=O)O
Calculated Properties
JChem
Acid pKa
3.3857887
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.0168818
LogD (pH = 7.4)
-0.27625492
Log P
3.1343162
Molar Refractivity
72.1026
Polarizability
28.455395
Polar Surface Area
75.21
Rotatable Bonds
6
Lipinski's Rule of Five
true
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
暂无数据
点击上传数据
References
Bioactivity
Navigation