Molecule

ID:50879

General Information
Structure
Molecular Formula
C₁₃H₁₄N₂O₂
Molecular Mass
230.26246
Exact Mass
230.1055277
Charge
0
InChI
InChI=1S/C13H14N2O2/c1-8-12(9(2)15-14-8)7-10-3-5-11(6-4-10)13(16)17/h3-6H,7H2,1-2H3,(H,14,15)(H,16,17)
InChIKey
YFHGSOJNDAEOAF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(cc1)Cc1c(C)n[nH]c1C
Isomeric Smiles
c1(c([nH]nc1C)C)Cc1ccc(C(=O)O)cc1
Calculated Properties
JChem
Acid pKa
4.2453275
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.012665
LogD (pH = 7.4)
-0.69201845
Log P
2.037006
Molar Refractivity
66.48
Polarizability
24.344568
Polar Surface Area
65.98
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