Molecule

ID:4734

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₇F₆N₅O
Molecular Mass
421.3401992
Exact Mass
421.13372951
Charge
0
InChI
InChI=1S/C17H17F6N5O/c1-8-15-25-16(17(21,22)23)26-28(15)3-2-27(8)14(29)6-10(24)4-9-5-12(19)13(20)7-11(9)18/h5,7-8,10H,2-4,6,24H2,1H3/t8-,10-/m1/s1
InChIKey
FDEXEPZGMKFCTG-PSASIEDQSA-N
Canonic Smiles
N[C@H](Cc1cc(F)c(cc1F)F)CC(=O)N1CCn2c([C@H]1C)nc(n2)C(F)(F)F
Isomeric Smiles
Fc1cc(F)c(cc1F)C[C@@H](N)CC(=O)N1CCn2c([C@H]1C)nc(n2)C(F)(F)F
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.15122606
LogD (pH = 7.4)
1.3992693
Log P
2.795329
Molar Refractivity
102.182
Polarizability
33.25603
Polar Surface Area
77.04
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.16
LOG S
-4.18
Solubility (Water)
2.79e-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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