Molecule

ID:83344

General Information
Structure
MolImage
Molecular Formula
C₉H₇NO₃
Molecular Mass
177.15678
Exact Mass
177.04259309
Charge
0
InChI
InChI=1S/C9H7NO3/c1-2-6-13-9(11)8-4-3-5-10(12)7-8/h1,3-5,7H,6H2
InChIKey
IMUAUZXTBCPMDE-UHFFFAOYSA-N
Canonic Smiles
C#CCOC(=O)c1ccc[n+](c1)[O-]
Isomeric Smiles
[n+]1(cc(ccc1)C(=O)OCC#C)[O-]
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
-0.27302405
LogD (pH = 7.4)
-0.27302355
Log P
-0.27302352
Molar Refractivity
47.1961
Polarizability
16.952972
Polar Surface Area
51.76
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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