Molecule

ID:115627

General Information
Structure
MolImage
Molecular Formula
C₁₀H₇ClFN₃OS
Molecular Mass
271.6984832
Exact Mass
270.99823876
Charge
0
InChI
InChI=1S/C10H7ClFN3OS/c11-5-8(16)13-10-15-14-9(17-10)6-1-3-7(12)4-2-6/h1-4H,5H2,(H,13,15,16)
InChIKey
GHBBAZLICRNQTL-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1nnc(s1)c1ccc(cc1)F
Isomeric Smiles
s1c(nnc1c1ccc(cc1)F)NC(=O)CCl
Calculated Properties
JChem
Acid pKa
10.274612
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.375061
LogD (pH = 7.4)
2.374518
Log P
2.3750682
Molar Refractivity
75.7967
Polarizability
24.06407
Polar Surface Area
54.88
Rotatable Bonds
3
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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