Molecule

ID:42220

General Information
Structure
MolImage
Molecular Formula
C₈H₉NO₃
Molecular Mass
167.16196
Exact Mass
167.05824315
Charge
0
InChI
InChI=1S/C8H9NO3/c1-9-4-6(5-10)3-7(9)8(11)12-2/h3-5H,1-2H3
InChIKey
GXSZDESAIZEFGZ-UHFFFAOYSA-N
Canonic Smiles
Cn1cc(cc1C(=O)OC)C=O
Isomeric Smiles
c1(n(cc(c1)C=O)C)C(=O)OC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.9127864
LogD (pH = 7.4)
0.9127864
Log P
0.9127864
Molar Refractivity
44.2003
Polarizability
16.177534
Polar Surface Area
48.3
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