Molecule

ID:50312

General Information
Structure
MolImage
Molecular Formula
C₈H₉NO₃
Molecular Mass
167.16196
Exact Mass
167.05824315
Charge
0
InChI
InChI=1S/C8H9NO3/c1-2-12-6-3-4-7(8(10)11)9-5-6/h3-5H,2H2,1H3,(H,10,11)
InChIKey
MIAFDYLZQGBCMZ-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(nc1)C(=O)O
Isomeric Smiles
n1c(C(=O)O)ccc(c1)OCC
Calculated Properties
JChem
Acid pKa
1.1605057
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.71810824
LogD (pH = 7.4)
-2.2306175
Log P
-0.02300006
Molar Refractivity
41.9971
Polarizability
16.177433
Polar Surface Area
59.42
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