Molecule

ID:51600

General Information
Structure
MolImage
Molecular Formula
C₈H₉NO₃
Molecular Mass
167.16196
Exact Mass
167.05824315
Charge
0
InChI
InChI=1S/C8H9NO3/c1-5-3-6(8(10)11)7(12-2)9-4-5/h3-4H,1-2H3,(H,10,11)
InChIKey
SXAHXCKRWVFPKB-UHFFFAOYSA-N
Canonic Smiles
COc1ncc(cc1C(=O)O)C
Isomeric Smiles
c1(cnc(c(c1)C(=O)O)OC)C
Calculated Properties
JChem
Acid pKa
4.4403253
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.26307023
LogD (pH = 7.4)
-1.4978002
Log P
1.363364
Molar Refractivity
42.9752
Polarizability
16.104263
Polar Surface Area
59.42
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
References
Bioactivity
Navigation