Molecule

ID:7843

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃ClO₂
Molecular Mass
176.64062
Exact Mass
176.06040734
Charge
0
InChI
InChI=1S/C8H13ClO2/c1-6(9)5-8(2,3)7(10)11-4/h1,5H2,2-4H3
InChIKey
NMIYZQVNXZOOPF-UHFFFAOYSA-N
Canonic Smiles
COC(=O)C(CC(=C)Cl)(C)C
Isomeric Smiles
O=C(OC)C(CC(=C)Cl)(C)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.3880897
LogD (pH = 7.4)
2.3880897
Log P
2.3880897
Molar Refractivity
45.2315
Polarizability
17.843925
Polar Surface Area
26.3
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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