Molecule

ID:122926

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁ClO₂
Molecular Mass
210.65684
Exact Mass
210.04475727
Charge
0
InChI
InChI=1S/C11H11ClO2/c12-9-4-2-8(3-5-9)11(10(13)14)6-1-7-11/h2-5H,1,6-7H2,(H,13,14)
InChIKey
XYSRHOKREWGGFE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1(CCC1)c1ccc(cc1)Cl
Isomeric Smiles
C1(C(=O)O)(c2ccc(cc2)Cl)CCC1
Calculated Properties
JChem
Acid pKa
3.9416595
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.7293142
LogD (pH = 7.4)
0.10331142
Log P
3.294882
Molar Refractivity
54.0447
Polarizability
21.198818
Polar Surface Area
37.3
Rotatable Bonds
2
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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