Molecule

ID:4922

General Information
Structure
Molecular Formula
C₁₇H₁₉F₆N₃O₂
Molecular Mass
411.3420792
Exact Mass
411.13814618
Charge
0
InChI
InChI=1S/C17H19F6N3O2/c18-11-7-13(20)12(19)5-9(11)4-10(24)6-15(27)26-3-1-2-25-16(28)14(26)8-17(21,22)23/h5,7,10,14H,1-4,6,8,24H2,(H,25,28)/t10-,14-/m1/s1
InChIKey
RMDAPSXWBVPVOG-QMTHXVAHSA-N
Canonic Smiles
N[C@H](Cc1cc(F)c(cc1F)F)CC(=O)N1CCCNC(=O)[C@H]1CC(F)(F)F
Isomeric Smiles
c1c(c(cc(c1F)F)C[C@H](CC(=O)N1CCCNC(=O)[C@H]1CC(F)(F)F)N)F
Calculated Properties
JChem
Acid pKa
10.539439
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.6211139
LogD (pH = 7.4)
-0.07065428
Log P
1.1950499
Molar Refractivity
87.3525
Polarizability
32.62303
Polar Surface Area
75.43
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.81
LOG S
-3.93
Solubility (Water)
4.85e-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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