Molecule

ID:84091

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₇ClO₂
Molecular Mass
300.77938
Exact Mass
300.09170746
Charge
0
InChI
InChI=1S/C18H17ClO2/c1-2-13-21-18-6-4-3-5-15(18)9-12-17(20)14-7-10-16(19)11-8-14/h3-12H,2,13H2,1H3
InChIKey
QPUSBASSYXOOKK-UHFFFAOYSA-N
Canonic Smiles
CCCOc1ccccc1/C=C/C(=O)c1ccc(cc1)Cl
Isomeric Smiles
O=C(c1ccc(cc1)Cl)/C=C/c1c(cccc1)OCCC
Calculated Properties
JChem
Acid pKa
16.325293
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
5.216029
LogD (pH = 7.4)
5.216029
Log P
5.216029
Molar Refractivity
87.4176
Polarizability
33.399685
Polar Surface Area
26.3
Rotatable Bonds
6
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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