Molecule

ID:97273

General Information
Structure
Molecular Formula
C₁₁H₅ClFNOS
Molecular Mass
253.6799032
Exact Mass
252.97644069
Charge
0
InChI
InChI=1S/C11H5ClFNOS/c12-10-7-2-1-6(13)5-9(7)16-11(10)8(15)3-4-14/h1-2,5H,3H2
InChIKey
BVLNVNVVZGCJRO-UHFFFAOYSA-N
Canonic Smiles
N#CCC(=O)c1sc2c(c1Cl)ccc(c2)F
Isomeric Smiles
s1c2c(ccc(c2)F)c(c1C(=O)CC#N)Cl
Calculated Properties
JChem
Acid pKa
11.389786
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.236281
LogD (pH = 7.4)
3.236237
Log P
3.2362814
Molar Refractivity
59.9296
Polarizability
23.559883
Polar Surface Area
40.86
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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