Molecule

ID:85659

General Information
Structure
MolImage
Molecular Formula
C₇H₈O₃
Molecular Mass
140.13662
Exact Mass
140.04734412
Charge
0
InChI
InChI=1S/C7H8O3/c1-2-9-7(8)6-4-3-5-10-6/h3-5H,2H2,1H3
InChIKey
NHXSTXWKZVAVOQ-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1ccco1
Isomeric Smiles
o1c(ccc1)C(=O)OCC
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
1.3937774
LogD (pH = 7.4)
1.3937774
Log P
1.3937774
Molar Refractivity
35.2228
Polarizability
13.51411
Polar Surface Area
39.44
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
References
Bioactivity
Navigation