Molecule

ID:96555

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₆F₃N₃O
Molecular Mass
335.3236496
Exact Mass
335.12454681
Charge
0
InChI
InChI=1S/C17H16F3N3O/c18-17(19,20)14-5-6-16(21-11-14)23-9-7-22(8-10-23)15-4-2-1-3-13(15)12-24/h1-6,11-12H,7-10H2
InChIKey
IQYINUQJLSBDSQ-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccccc1N1CCN(CC1)c1ccc(cn1)C(F)(F)F
Isomeric Smiles
N1(c2ccc(cn2)C(F)(F)F)CCN(c2ccccc2C=O)CC1
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
3.6020901
LogD (pH = 7.4)
3.7837284
Log P
3.7866654
Molar Refractivity
87.7495
Polarizability
30.907938
Polar Surface Area
36.44
Rotatable Bonds
4
Lipinski's Rule of Five
true
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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