Molecule

ID:6216

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₀F₃N₃O₃
Molecular Mass
383.3649096
Exact Mass
383.14567618
Charge
0
InChI
InChI=1S/C18H20F3N3O3/c1-11-10-24(16(26)17(3,27)18(19,20)21)12(2)9-23(11)15(25)14-6-4-13(8-22)5-7-14/h4-7,11-12,27H,9-10H2,1-3H3/t11-,12+,17-/m1/s1
InChIKey
IWFSHKKFDSWNLZ-BWACUDIHSA-N
Canonic Smiles
C[C@@H]1CN([C@H](CN1C(=O)c1ccc(cc1)C#N)C)C(=O)C(C(F)(F)F)(O)C
Isomeric Smiles
N1(C(=O)C(C(F)(F)F)(C)O)[C@H](CN([C@@H](C1)C)C(=O)c1ccc(cc1)C#N)C
Calculated Properties
JChem
Acid pKa
9.545722
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.8170286
LogD (pH = 7.4)
1.813978
Log P
1.8170688
Molar Refractivity
91.4212
Polarizability
33.92653
Polar Surface Area
84.64
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.82
LOG S
-4.02
Solubility (Water)
3.66e-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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