Molecule

ID:5172

General Information
Structure
MolImage
Molecular Formula
C₂₁H₁₅F₃N₄O
Molecular Mass
396.3652096
Exact Mass
396.11979578
Charge
0
InChI
InChI=1S/C21H15F3N4O/c1-12-7-8-28(16-4-2-3-15(10-16)21(22,23)24)19(29)18(12)13-5-6-17-14(9-13)11-26-20(25)27-17/h2-11H,1H3,(H2,25,26,27)
InChIKey
HXUZQEYFKAZBPX-UHFFFAOYSA-N
Canonic Smiles
Nc1ncc2c(n1)ccc(c2)c1c(C)ccn(c1=O)c1cccc(c1)C(F)(F)F
Isomeric Smiles
c1c2cnc(N)nc2ccc1c1c(=O)n(ccc1C)c1cc(ccc1)C(F)(F)F
Calculated Properties
JChem
Acid pKa
16.463375
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.978441
LogD (pH = 7.4)
3.98933
Log P
3.9894707
Molar Refractivity
104.8163
Polarizability
38.826214
Polar Surface Area
72.11
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.54
LOG S
-4.83
Solubility (Water)
5.84e-03 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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