Molecule

ID:9129

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁ClO
Molecular Mass
182.64674
Exact Mass
182.04984265
Charge
0
InChI
InChI=1S/C10H11ClO/c1-8(12)10-4-2-9(3-5-10)6-7-11/h2-5H,6-7H2,1H3
InChIKey
RGVUACHOYCYNMB-UHFFFAOYSA-N
Canonic Smiles
ClCCc1ccc(cc1)C(=O)C
Isomeric Smiles
C(=O)(c1ccc(cc1)CCCl)C
Calculated Properties
JChem
Acid pKa
16.20375
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.4067967
LogD (pH = 7.4)
2.4067967
Log P
2.4067967
Molar Refractivity
51.0827
Polarizability
19.480839
Polar Surface Area
17.07
Rotatable Bonds
3
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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