Molecule

ID:5755

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂F₃N
Molecular Mass
227.2255896
Exact Mass
227.09218405
Charge
0
InChI
InChI=1S/C12H12F3N/c13-12(14,15)9-3-1-2-6-7-4-5-8(10(6)9)11(7)16/h1-3,7-8,11H,4-5,16H2/t7-,8+,11-/m0/s1
InChIKey
HHIJEPNAHYLKPE-RNSXUZJQSA-N
Canonic Smiles
N[C@@H]1[C@@H]2CC[C@H]1c1c2c(ccc1)C(F)(F)F
Isomeric Smiles
[C@@H]12c3c(c(ccc3)C(F)(F)F)[C@@H](CC1)[C@H]2N
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
-0.38500297
LogD (pH = 7.4)
0.21190205
Log P
2.6313992
Molar Refractivity
55.3809
Polarizability
20.495176
Polar Surface Area
26.02
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.09
LOG S
-2.7
Solubility (Water)
4.51e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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