Molecule

ID:117488

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁NO₃
Molecular Mass
229.23134
Exact Mass
229.07389322
Charge
0
InChI
InChI=1S/C13H11NO3/c15-13(16)11-3-5-12(6-4-11)17-9-10-2-1-7-14-8-10/h1-8H,9H2,(H,15,16)
InChIKey
WIYQURISXJRWLD-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(cc1)OCc1cccnc1
Isomeric Smiles
C(=O)(c1ccc(OCc2cnccc2)cc1)O
Calculated Properties
JChem
Acid pKa
4.201146
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.8046631
LogD (pH = 7.4)
-0.898047
Log P
1.1413796
Molar Refractivity
62.2331
Polarizability
23.865158
Polar Surface Area
59.42
Rotatable Bonds
4
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