Molecule

ID:86337

General Information
Structure
Molecular Formula
C₁₀H₁₃ClO₂
Molecular Mass
200.66202
Exact Mass
200.06040734
Charge
0
InChI
InChI=1S/C10H13ClO2/c1-6-7(9(11)12)5-8(13-6)10(2,3)4/h5H,1-4H3
InChIKey
QWHLGIQXPRQHQN-UHFFFAOYSA-N
Canonic Smiles
ClC(=O)c1cc(oc1C)C(C)(C)C
Isomeric Smiles
o1c(c(C(=O)Cl)cc1C(C)(C)C)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.9690225
LogD (pH = 7.4)
2.9690225
Log P
2.9690225
Molar Refractivity
53.3792
Polarizability
20.033674
Polar Surface Area
30.21
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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