Molecule
ID:41008
General Information
Molecular Formula
C₉H₁₁ClO₂
Molecular Mass
186.63544
Exact Mass
186.04475727
Charge
0
InChI
InChI=1S/C9H11ClO2/c10-9-3-1-8(2-4-9)7-12-6-5-11/h1-4,11H,5-7H2
InChIKey
QWKQPDIBDYVUIZ-UHFFFAOYSA-N
Canonic Smiles
OCCOCc1ccc(cc1)Cl
Isomeric Smiles
c1(Cl)ccc(cc1)COCCO
Calculated Properties
JChem
Acid pKa
15.120475
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.7629652
LogD (pH = 7.4)
1.7629652
Log P
1.7629652
Molar Refractivity
48.7222
Polarizability
19.035994
Polar Surface Area
29.46
Rotatable Bonds
4
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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