Molecule

ID:123494

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀Cl₂O₃
Molecular Mass
249.0906
Exact Mass
248.00069954
Charge
0
InChI
InChI=1S/C10H10Cl2O3/c11-7-3-4-9(8(12)6-7)15-5-1-2-10(13)14/h3-4,6H,1-2,5H2,(H,13,14)
InChIKey
YIVXMZJTEQBPQO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCOc1ccc(cc1Cl)Cl
Isomeric Smiles
c1(cc(ccc1OCCCC(=O)O)Cl)Cl
Calculated Properties
JChem
Acid pKa
3.5782409
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1109796
LogD (pH = 7.4)
-0.32318828
Log P
3.027321
Molar Refractivity
57.6698
Polarizability
22.761173
Polar Surface Area
46.53
Rotatable Bonds
5
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