Molecule

ID:6016

General Information
Structure
Molecular Formula
C₁₉H₁₉F₃N₂O₃
Molecular Mass
380.3609696
Exact Mass
380.13477714
Charge
0
InChI
InChI=1S/C19H19F3N2O3/c20-19(21,22)15-4-5-17(23-12-15)27-16-3-1-2-14(11-16)10-13-6-8-24(9-7-13)18(25)26/h1-5,11-13H,6-10H2,(H,25,26)
InChIKey
KUEKMTNOUPAOBS-UHFFFAOYSA-N
Canonic Smiles
OC(=O)N1CCC(CC1)Cc1cccc(c1)Oc1ccc(cn1)C(F)(F)F
Isomeric Smiles
O=C(N1CCC(CC1)Cc1cccc(c1)Oc1ccc(cn1)C(F)(F)F)O
Calculated Properties
JChem
Acid pKa
3.8858669
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.7414627
LogD (pH = 7.4)
1.1401204
Log P
4.3611393
Molar Refractivity
92.8715
Polarizability
34.634396
Polar Surface Area
62.66
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.07
LOG S
-4.46
Solubility (Water)
1.32e-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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