Molecule

ID:1950

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₂FN₃O
Molecular Mass
305.3057832
Exact Mass
305.09644024
Charge
0
InChI
InChI=1S/C18H12FN3O/c19-14-5-3-12(4-6-14)16-17-15(2-1-9-21-17)22(23)18(16)13-7-10-20-11-8-13/h1-11,23H
InChIKey
ZSMYZLKEZDYVPI-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)c1c(c2ccncc2)n(c2c1nccc2)O
Isomeric Smiles
On1c2cccnc2c(c2ccc(F)cc2)c1c1ccncc1
Calculated Properties
JChem
Acid pKa
11.258105
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.6491733
LogD (pH = 7.4)
2.7064726
Log P
2.707362
Molar Refractivity
86.0003
Polarizability
35.97556
Polar Surface Area
50.94
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.88
LOG S
-4.55
Solubility (Water)
8.65e-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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