Molecule
ID:57623
General Information
Molecular Formula
C₉H₇F₃O₂
Molecular Mass
204.1458896
Exact Mass
204.03981412
Charge
0
InChI
InChI=1S/C9H7F3O2/c10-9(11,12)6-14-8-3-1-2-7(4-8)5-13/h1-5H,6H2
InChIKey
VXNUKVSIHDRZRA-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cccc(c1)OCC(F)(F)F
Isomeric Smiles
c1(cccc(c1)OCC(F)(F)F)C=O
Calculated Properties
JChem
Acid pKa
19.858767
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.4831731
LogD (pH = 7.4)
2.4831731
Log P
2.4831731
Molar Refractivity
44.5553
Polarizability
16.03461
Polar Surface Area
26.3
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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