Molecule

ID:12757

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄N₂O₂
Molecular Mass
230.26246
Exact Mass
230.1055277
Charge
0
InChI
InChI=1S/C13H14N2O2/c1-9(2)11-8-12(13(16)17)15(14-11)10-6-4-3-5-7-10/h3-9H,1-2H3,(H,16,17)
InChIKey
DMPWMPQUUGGLKC-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(nn1c1ccccc1)C(C)C
Isomeric Smiles
c1ccccc1n1c(cc(n1)C(C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.44843
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.96284366
LogD (pH = 7.4)
-0.3807298
Log P
3.0115407
Molar Refractivity
65.3463
Polarizability
25.17945
Polar Surface Area
55.12
Rotatable Bonds
3
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