Molecule

ID:55983

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃ClO₂
Molecular Mass
224.68342
Exact Mass
224.06040734
Charge
0
InChI
InChI=1S/C12H13ClO2/c13-10-5-3-9(4-6-10)12(11(14)15)7-1-2-8-12/h3-6H,1-2,7-8H2,(H,14,15)
InChIKey
QJNFJEMGWIQMJT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1(CCCC1)c1ccc(cc1)Cl
Isomeric Smiles
C1(C(=O)O)(c2ccc(cc2)Cl)CCCC1
Calculated Properties
JChem
Acid pKa
4.063008
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.29036
LogD (pH = 7.4)
0.6176278
Log P
3.7394507
Molar Refractivity
58.6457
Polarizability
23.033012
Polar Surface Area
37.3
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