Molecule

ID:10480

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₄F₃NO
Molecular Mass
317.3050696
Exact Mass
317.10274873
Charge
0
InChI
InChI=1S/C18H14F3NO/c19-18(20,21)14-8-5-13(6-9-14)17(23)11-15-10-7-12-3-1-2-4-16(12)22-15/h1-10,17,23H,11H2
InChIKey
TWXZARYDNLBGFM-UHFFFAOYSA-N
Canonic Smiles
OC(c1ccc(cc1)C(F)(F)F)Cc1ccc2c(n1)cccc2
Isomeric Smiles
C(Cc1nc2c(cc1)cccc2)(O)c1ccc(cc1)C(F)(F)F
Calculated Properties
JChem
Acid pKa
14.19289
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.301699
LogD (pH = 7.4)
4.343562
Log P
4.344124
Molar Refractivity
81.2289
Polarizability
31.669529
Polar Surface Area
33.12
Rotatable Bonds
4
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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