Molecule

ID:128113

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₆F₃N₅
Molecular Mass
405.4598496
Exact Mass
405.21403052
Charge
0
InChI
InChI=1S/C21H26F3N5/c22-21(23,24)16-4-2-5-17(13-16)28-11-9-27(10-12-28)8-7-19-25-26-20-18-6-1-3-15(18)14-29(19)20/h2,4-5,13,15,18H,1,3,6-12,14H2/t15-,18-/m0/s1
InChIKey
BNRMWKUVWLKDQJ-YJBOKZPZSA-N
Canonic Smiles
FC(c1cccc(c1)N1CCN(CC1)CCc1nnc2n1C[C@H]1[C@@H]2CCC1)(F)F
Isomeric Smiles
FC(F)(F)c1cc(ccc1)N1CCN(CCc2nnc3n2C[C@@H]2CCC[C@H]32)CC1
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.1653728
LogD (pH = 7.4)
2.8300238
Log P
3.224534
Molar Refractivity
108.398
Polarizability
39.2298
Polar Surface Area
37.19
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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