Molecule

ID:83261

General Information
Structure
MolImage
Molecular Formula
C₉H₉ClO₃
Molecular Mass
200.61896
Exact Mass
200.02402183
Charge
0
InChI
InChI=1S/C9H9ClO3/c1-12-6-3-4-8(13-2)7(5-6)9(10)11/h3-5H,1-2H3
InChIKey
YARKPRSRXZGKNI-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c(c1)C(=O)Cl)OC
Isomeric Smiles
O=C(c1c(ccc(c1)OC)OC)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.8488158
LogD (pH = 7.4)
1.8488158
Log P
1.8488158
Molar Refractivity
50.0991
Polarizability
19.17027
Polar Surface Area
35.53
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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