Molecule

ID:3334

General Information
Structure
Molecular Formula
C₂₃H₁₉F₂N₃
Molecular Mass
375.4138664
Exact Mass
375.15470406
Charge
0
InChI
InChI=1S/C23H19F2N3/c1-15(22(16-8-4-2-5-9-16)17-10-6-3-7-11-17)28-23-18-12-19(24)20(25)13-21(18)26-14-27-23/h2-15,22H,1H3,(H,26,27,28)/t15-/m0/s1
InChIKey
WVGZKPGUHOZIJQ-HNNXBMFYSA-N
Canonic Smiles
C[C@@H](C(c1ccccc1)c1ccccc1)Nc1ncnc2c1cc(F)c(c2)F
Isomeric Smiles
C[C@H](Nc1ncnc2c1cc(F)c(F)c2)C(c1ccccc1)c1ccccc1
Calculated Properties
JChem
Acid pKa
19.067074
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
5.6993065
LogD (pH = 7.4)
5.706101
Log P
5.706188
Molar Refractivity
108.0936
Polarizability
41.11276
Polar Surface Area
37.81
Rotatable Bonds
5
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
5.24
LOG S
-6.04
Solubility (Water)
3.44e-04 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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