Molecule

ID:93193

General Information
Structure
MolImage
Molecular Formula
C₉H₆F₃NO
Molecular Mass
201.1452496
Exact Mass
201.04014848
Charge
0
InChI
InChI=1S/C9H6F3NO/c1-6-4-8(14-9(10,11)12)3-2-7(6)5-13/h2-4H,1H3
InChIKey
ZCRRKTDVMVDQTD-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(cc1C)OC(F)(F)F
Isomeric Smiles
O(c1cc(c(cc1)C#N)C)C(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.773875
LogD (pH = 7.4)
3.773875
Log P
3.773875
Molar Refractivity
39.8911
Polarizability
15.867466
Polar Surface Area
33.02
Rotatable Bonds
2
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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