Molecule

ID:4725

General Information
Structure
Molecular Formula
C₁₈H₁₉F₆N₅
Molecular Mass
419.3673792
Exact Mass
419.15446495
Charge
0
InChI
InChI=1S/C18H19F6N5/c19-12-7-14(21)13(20)6-11(12)10-2-1-9(5-15(10)25)28-3-4-29-16(8-28)26-27-17(29)18(22,23)24/h6-7,9-10,15H,1-5,8,25H2/t9-,10+,15-/m0/s1
InChIKey
CNKRZILQBKJWDS-WMFXKJRFSA-N
Canonic Smiles
N[C@H]1C[C@H](CC[C@@H]1c1cc(F)c(cc1F)F)N1CCn2c(C1)nnc2C(F)(F)F
Isomeric Smiles
c1c(c(cc(c1F)F)[C@H]1CC[C@@H](C[C@@H]1N)N1CCn2c(C1)nnc2C(F)(F)F)F
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.97293466
LogD (pH = 7.4)
0.0010032969
Log P
2.3761907
Molar Refractivity
94.9907
Polarizability
34.373672
Polar Surface Area
59.97
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.91
LOG S
-4.19
Solubility (Water)
2.74e-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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