Molecule

ID:6142

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₄FN₅
Molecular Mass
319.3356632
Exact Mass
319.12332369
Charge
0
InChI
InChI=1S/C18H14FN5/c19-15-6-2-1-5-14(15)16-12-24-9-8-21-18(24)17(23-16)22-11-13-4-3-7-20-10-13/h1-10,12H,11H2,(H,22,23)
InChIKey
WCNPGRRMPFCHEO-UHFFFAOYSA-N
Canonic Smiles
Fc1ccccc1c1nc(NCc2cccnc2)c2n(c1)ccn2
Isomeric Smiles
c1n2c(nc1)c(nc(c2)c1c(cccc1)F)NCc1cccnc1
Calculated Properties
JChem
Acid pKa
15.738685
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.6569932
LogD (pH = 7.4)
2.2720108
Log P
2.291691
Molar Refractivity
91.7231
Polarizability
34.671967
Polar Surface Area
55.11
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.18
LOG S
-4.25
Solubility (Water)
1.78e-02 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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