Molecule

ID:56823

General Information
Structure
MolImage
Molecular Formula
C₉H₉ClO₃
Molecular Mass
200.61896
Exact Mass
200.02402183
Charge
0
InChI
InChI=1S/C9H9ClO3/c1-12-7-3-2-4-8(5-7)13-6-9(10)11/h2-5H,6H2,1H3
InChIKey
TVVBVERHHKVWFG-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)OCC(=O)Cl
Isomeric Smiles
C(=O)(COc1cc(OC)ccc1)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.6692163
LogD (pH = 7.4)
1.6692163
Log P
1.6692163
Molar Refractivity
48.9275
Polarizability
19.19604
Polar Surface Area
35.53
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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