Molecule

ID:28635

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉ClO₃
Molecular Mass
212.62966
Exact Mass
212.02402183
Charge
0
InChI
InChI=1S/C10H9ClO3/c11-8-3-1-7(2-4-8)9(12)5-6-10(13)14/h1-4H,5-6H2,(H,13,14)
InChIKey
AHVASTJJVAYFPY-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccc(cc1)Cl)CCC(=O)O
Isomeric Smiles
C(=O)(c1ccc(cc1)Cl)CCC(=O)O
Calculated Properties
JChem
Acid pKa
3.679902
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.14157896
LogD (pH = 7.4)
-1.3536581
Log P
1.9598007
Molar Refractivity
52.1589
Polarizability
20.194548
Polar Surface Area
54.37
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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