Molecule

ID:114445

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₅FN₄S
Molecular Mass
290.3591032
Exact Mass
290.10014572
Charge
0
InChI
InChI=1S/C14H15FN4S/c15-11-3-1-2-4-12(11)18-5-7-19(8-6-18)13-9-14(20)17-10-16-13/h1-4,9-10H,5-8H2,(H,16,17,20)
InChIKey
LSSJFXVAAONWRL-UHFFFAOYSA-N
Canonic Smiles
Sc1ncnc(c1)N1CCN(CC1)c1ccccc1F
Isomeric Smiles
c1(N2CCN(c3c(F)cccc3)CC2)cc(ncn1)S
Calculated Properties
JChem
Acid pKa
7.323639
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.3143964
LogD (pH = 7.4)
2.9989357
Log P
3.3208432
Molar Refractivity
82.5527
Polarizability
29.7747
Polar Surface Area
32.26
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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