Molecule

ID:5716

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₃ClF₃N₃O₂
Molecular Mass
359.7308296
Exact Mass
359.06483901
Charge
0
InChI
InChI=1S/C15H13ClF3N3O2/c1-7-9(3-2-8(6-20)11(7)16)21-14-22-5-4-10(23)12(22)13(24-14)15(17,18)19/h2-3,10,12-13,23H,4-5H2,1H3/b21-14-/t10-,12-,13+/m0/s1
InChIKey
KALFKWQLCWAXJO-RNSKTZJQSA-N
Canonic Smiles
N#Cc1ccc(c(c1Cl)C)/N=C/1\O[C@H]([C@H]2N1CC[C@@H]2O)C(F)(F)F
Isomeric Smiles
C1N2[C@@H]([C@H](C1)O)[C@@H](O/C/2=N\c1c(c(c(cc1)C#N)Cl)C)C(F)(F)F
Calculated Properties
JChem
Acid pKa
14.434065
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
3.3026779
LogD (pH = 7.4)
3.3485951
Log P
3.3492143
Molar Refractivity
82.5434
Polarizability
29.932886
Polar Surface Area
68.85
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.86
LOG S
-3.64
Solubility (Water)
8.26e-02 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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