Molecule
ID:30046
General Information
Molecular Formula
C₁₀H₁₃ClO₃
Molecular Mass
216.66142
Exact Mass
216.05532196
Charge
0
InChI
InChI=1S/C10H13ClO3/c1-5(12)7-6(13)4-10(2,3)9(11)8(7)14/h7,9H,4H2,1-3H3
InChIKey
BHVFIYRNSPTPPG-UHFFFAOYSA-N
Canonic Smiles
O=C1CC(C)(C)C(C(=O)C1C(=O)C)Cl
Isomeric Smiles
C1(=O)C(C(=O)CC(C1Cl)(C)C)C(=O)C
Calculated Properties
JChem
Acid pKa
1.9008691
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.025939355
LogD (pH = 7.4)
0.01269746
Log P
2.1117148
Molar Refractivity
52.1963
Polarizability
20.55655
Polar Surface Area
51.21
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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