Molecule

ID:124322

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁ClO₃
Molecular Mass
202.63484
Exact Mass
202.03967189
Charge
0
InChI
InChI=1S/C9H11ClO3/c1-6(2)12-9(11)8-4-3-7(5-10)13-8/h3-4,6H,5H2,1-2H3
InChIKey
RQMSNEFRYKWKOW-UHFFFAOYSA-N
Canonic Smiles
ClCc1ccc(o1)C(=O)OC(C)C
Isomeric Smiles
c1(C(=O)OC(C)C)oc(cc1)CCl
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.3175957
LogD (pH = 7.4)
2.3175957
Log P
2.3175957
Molar Refractivity
49.386
Polarizability
19.055265
Polar Surface Area
39.44
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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