Molecule

ID:25713

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃ClO₃
Molecular Mass
228.67212
Exact Mass
228.05532196
Charge
0
InChI
InChI=1S/C11H13ClO3/c1-7-4-5-8(12)9(6-7)15-11(2,3)10(13)14/h4-6H,1-3H3,(H,13,14)
InChIKey
DDAAEZNXAGEDNQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(Oc1cc(C)ccc1Cl)(C)C
Isomeric Smiles
C(Oc1c(ccc(c1)C)Cl)(C(=O)O)(C)C
Calculated Properties
JChem
Acid pKa
3.5415425
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.4608519
LogD (pH = 7.4)
0.049996126
Log P
3.412554
Molar Refractivity
57.659
Polarizability
22.57442
Polar Surface Area
46.53
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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