Molecule

ID:44014

General Information
Structure
Molecular Formula
C₁₃H₁₀F₃NO
Molecular Mass
253.2198096
Exact Mass
253.07144861
Charge
0
InChI
InChI=1S/C13H10F3NO/c14-13(15,16)11-2-1-7-17-12(11)10-5-3-9(8-18)4-6-10/h1-7,18H,8H2
InChIKey
NEVKXCCNRQIBDR-UHFFFAOYSA-N
Canonic Smiles
OCc1ccc(cc1)c1ncccc1C(F)(F)F
Isomeric Smiles
c1(ccc(cc1)CO)c1ncccc1C(F)(F)F
Calculated Properties
JChem
Acid pKa
14.932949
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.891437
LogD (pH = 7.4)
2.8990498
Log P
2.8991477
Molar Refractivity
61.4549
Polarizability
23.807308
Polar Surface Area
33.12
Rotatable Bonds
3
Lipinski's Rule of Five
true
Provided by Chembridge
H Acceptors
2
H Donor
1
Log P
2.73
LOG S
-3.38
Polar Surface Area
33.12
Rotatable Bonds
3
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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