Molecule

ID:113249

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₁FN₂S
Molecular Mass
258.3139432
Exact Mass
258.06269758
Charge
0
InChI
InChI=1S/C14H11FN2S/c15-11-6-7-12-13(8-11)18-14(17-12)16-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,16,17)
InChIKey
AASSTUSOWJMKQD-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc2c(c1)sc(n2)NCc1ccccc1
Isomeric Smiles
c1(nc2c(s1)cc(cc2)F)NCc1ccccc1
Calculated Properties
JChem
Acid pKa
14.545292
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.134351
LogD (pH = 7.4)
4.137633
Log P
4.137675
Molar Refractivity
71.6248
Polarizability
27.82695
Polar Surface Area
24.92
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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