Molecule

ID:65714

General Information
Structure
MolImage
Molecular Formula
C₇H₈N₂O₃
Molecular Mass
168.15002
Exact Mass
168.05349213
Charge
0
InChI
InChI=1S/C7H8N2O3/c1-12-6-5(8)4(7(10)11)2-3-9-6/h2-3H,8H2,1H3,(H,10,11)
InChIKey
ABVDQGNEDSKBLA-UHFFFAOYSA-N
Canonic Smiles
COc1nccc(c1N)C(=O)O
Isomeric Smiles
c1cnc(c(c1C(=O)O)N)OC
Calculated Properties
JChem
Acid pKa
4.2369323
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.61308813
LogD (pH = 7.4)
-2.3371902
Log P
0.67101663
Molar Refractivity
42.6344
Polarizability
15.52348
Polar Surface Area
85.44
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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