Molecule

ID:3636

General Information
Structure
MolImage
Molecular Formula
C₂₁H₁₃F₂N₃O₂
Molecular Mass
377.3436264
Exact Mass
377.09758311
Charge
0
InChI
InChI=1S/C21H13F2N3O2/c22-14-7-4-8-15(23)17(14)19(27)13-9-10-16-25-21(24)18(26(16)11-13)20(28)12-5-2-1-3-6-12/h1-11H,24H2
InChIKey
WUGJIPFLBOATGL-UHFFFAOYSA-N
Canonic Smiles
Fc1cccc(c1C(=O)c1ccc2n(c1)c(c(n2)N)C(=O)c1ccccc1)F
Isomeric Smiles
c1(cn2c(cc1)nc(c2C(=O)c1ccccc1)N)C(=O)c1c(cccc1F)F
Calculated Properties
JChem
Acid pKa
18.856136
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
4.244273
LogD (pH = 7.4)
4.298453
Log P
4.299192
Molar Refractivity
102.4116
Polarizability
37.091587
Polar Surface Area
77.46
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.91
LOG S
-5.25
Solubility (Water)
2.14e-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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