Molecule

ID:5189

General Information
Structure
MolImage
Molecular Formula
C₂₁H₁₈F₃N₅O
Molecular Mass
413.3957296
Exact Mass
413.14634488
Charge
0
InChI
InChI=1S/C21H18F3N5O/c22-21(23,24)14-3-1-4-15(11-14)26-18-9-10-25-20(29-18)28-17-6-2-5-16(12-17)27-19(30)13-7-8-13/h1-6,9-13H,7-8H2,(H,27,30)(H2,25,26,28,29)
InChIKey
RDTDWGQDFJPTPD-UHFFFAOYSA-N
Canonic Smiles
O=C(C1CC1)Nc1cccc(c1)Nc1nccc(n1)Nc1cccc(c1)C(F)(F)F
Isomeric Smiles
O=C(C1CC1)Nc1cc(ccc1)Nc1nccc(n1)Nc1cc(C(F)(F)F)ccc1
Calculated Properties
JChem
Acid pKa
13.091278
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
4.9418607
LogD (pH = 7.4)
5.0957866
Log P
5.0981855
Molar Refractivity
108.1901
Polarizability
38.88331
Polar Surface Area
78.94
Rotatable Bonds
7
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
4.35
LOG S
-4.76
Solubility (Water)
7.11e-03 g/l
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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