Molecule

ID:43595

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈F₃NO
Molecular Mass
215.1718296
Exact Mass
215.05579854
Charge
0
InChI
InChI=1S/C10H8F3NO/c1-15-9-4-6-2-3-14-8(6)5-7(9)10(11,12)13/h2-5,14H,1H3
InChIKey
KNMAZUXTEPXPOM-UHFFFAOYSA-N
Canonic Smiles
COc1cc2cc[nH]c2cc1C(F)(F)F
Isomeric Smiles
c1(C(F)(F)F)cc2c(cc1OC)cc[nH]2
Calculated Properties
JChem
Acid pKa
16.472395
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.792185
LogD (pH = 7.4)
2.792185
Log P
2.792185
Molar Refractivity
49.5814
Polarizability
19.085093
Polar Surface Area
25.02
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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