Molecule

ID:5672

General Information
Structure
Molecular Formula
C₁₉H₁₇F₆N₅O
Molecular Mass
445.3615992
Exact Mass
445.13372951
Charge
0
InChI
InChI=1S/C19H17F6N5O/c20-12-7-14(22)13(21)6-11(12)10-2-1-9(5-15(10)26)17(31)29-3-4-30-16(8-29)27-28-18(30)19(23,24)25/h1,6-7,10,15H,2-5,8,26H2/t10-,15+/m1/s1
InChIKey
NVVSPGQEXMJZIR-BMIGLBTASA-N
Canonic Smiles
N[C@H]1CC(=CC[C@@H]1c1cc(F)c(cc1F)F)C(=O)N1CCn2c(C1)nnc2C(F)(F)F
Isomeric Smiles
C1(=CC[C@H](c2cc(c(cc2F)F)F)[C@@H](N)C1)C(=O)N1CCn2c(nnc2C1)C(F)(F)F
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.1604246
LogD (pH = 7.4)
-0.33984232
Log P
1.8404983
Molar Refractivity
100.3694
Polarizability
35.836834
Polar Surface Area
77.04
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.29
LOG S
-4.5
Solubility (Water)
1.41e-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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