Molecule

ID:7955

General Information
Structure
Molecular Formula
C₁₀H₈O₃
Molecular Mass
176.16872
Exact Mass
176.04734412
Charge
0
InChI
InChI=1S/C10H8O3/c1-6-7-4-2-3-5-8(7)13-9(6)10(11)12/h2-5H,1H3,(H,11,12)
InChIKey
YMZTUCZCQMQFMK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1oc2c(c1C)cccc2
Isomeric Smiles
c1(oc2c(c1C)cccc2)C(=O)O
Calculated Properties
JChem
Acid pKa
2.9389737
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.2944957
LogD (pH = 7.4)
-1.2580293
Log P
2.2233746
Molar Refractivity
47.074
Polarizability
18.802406
Polar Surface Area
50.44
Rotatable Bonds
1
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