Molecule

ID:27484

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃NO₃
Molecular Mass
243.25792
Exact Mass
243.08954328
Charge
0
InChI
InChI=1S/C14H13NO3/c1-9(16)11-3-5-12(6-4-11)15-14(17)13-7-8-18-10(13)2/h3-8H,1-2H3,(H,15,17)
InChIKey
DEKMYUAIWZBYKU-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccoc1C)Nc1ccc(cc1)C(=O)C
Isomeric Smiles
c1(C(=O)Nc2ccc(C(=O)C)cc2)c(occ1)C
Calculated Properties
JChem
Acid pKa
10.781571
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.9625828
LogD (pH = 7.4)
1.9624137
Log P
1.962585
Molar Refractivity
69.6574
Polarizability
25.315706
Polar Surface Area
59.31
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