Molecule

ID:6154

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₈F₃NO
Molecular Mass
309.3261296
Exact Mass
309.13404886
Charge
0
InChI
InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3/t16-/m0/s1
InChIKey
RTHCYVBBDHJXIQ-INIZCTEOSA-N
Canonic Smiles
CNCC[C@@H](c1ccccc1)Oc1ccc(cc1)C(F)(F)F
Isomeric Smiles
FC(F)(F)c1ccc(cc1)O[C@@H](CCNC)c1ccccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.967355
LogD (pH = 7.4)
1.8271408
Log P
4.1732197
Molar Refractivity
80.3675
Polarizability
30.439018
Polar Surface Area
21.26
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.09
LOG S
-5.26
Solubility (Water)
1.70e-03 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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