Molecule

ID:65396

General Information
Structure
Molecular Formula
C₉H₁₁ClO₂
Molecular Mass
186.63544
Exact Mass
186.04475727
Charge
0
InChI
InChI=1S/C9H11ClO2/c10-7(8(11)5-1-2-5)9(12)6-3-4-6/h5-7H,1-4H2
InChIKey
XKTWRKULUNAHBV-UHFFFAOYSA-N
Canonic Smiles
ClC(C(=O)C1CC1)C(=O)C1CC1
Isomeric Smiles
C(C(=O)C1CC1)(C(=O)C1CC1)Cl
Calculated Properties
JChem
Acid pKa
6.603886
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.494279
LogD (pH = 7.4)
1.6690007
Log P
2.5271597
Molar Refractivity
45.2776
Polarizability
17.886719
Polar Surface Area
34.14
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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