Molecule

ID:10239

General Information
Structure
Molecular Formula
C₈H₉NO₃
Molecular Mass
167.16196
Exact Mass
167.05824315
Charge
0
InChI
InChI=1S/C8H9NO3/c1-12-6-4-2-3-5(9)7(6)8(10)11/h2-4H,9H2,1H3,(H,10,11)
InChIKey
DYZDIWNRWSNVPT-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1C(=O)O)N
Isomeric Smiles
c1(cccc(c1C(=O)O)N)OC
Calculated Properties
JChem
Acid pKa
4.5889974
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.15908031
LogD (pH = 7.4)
-1.5834935
Log P
1.2942315
Molar Refractivity
44.4778
Polarizability
16.358717
Polar Surface Area
72.55
Rotatable Bonds
2
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