Molecule

ID:40709

General Information
Structure
Molecular Formula
C₁₀H₉FN₄OS
Molecular Mass
252.2680632
Exact Mass
252.04811015
Charge
0
InChI
InChI=1S/C10H9FN4OS/c11-6-3-1-2-5(4-6)8-7(9(16)15-13)14-10(12)17-8/h1-4H,13H2,(H2,12,14)(H,15,16)
InChIKey
RQBYOWUHPVOMGI-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1nc(sc1c1cccc(c1)F)N
Isomeric Smiles
c1(c(sc(n1)N)c1cc(F)ccc1)C(=O)NN
Calculated Properties
JChem
Acid pKa
14.892906
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
1.2134115
LogD (pH = 7.4)
1.2140034
Log P
1.214011
Molar Refractivity
63.7673
Polarizability
24.180523
Polar Surface Area
94.03
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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