Molecule

ID:116295

General Information
Structure
Molecular Formula
C₁₄H₁₀F₂N₂S
Molecular Mass
276.3044064
Exact Mass
276.05327577
Charge
0
InChI
InChI=1S/C14H10F2N2S/c15-10-6-11(16)13-12(7-10)19-14(18-13)17-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,17,18)
InChIKey
QCHPDFCUVUDKNI-UHFFFAOYSA-N
Canonic Smiles
Fc1cc(F)c2c(c1)sc(n2)NCc1ccccc1
Isomeric Smiles
n1c2c(sc1NCc1ccccc1)cc(cc2F)F
Calculated Properties
JChem
Acid pKa
14.844847
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.2802134
LogD (pH = 7.4)
4.280375
Log P
4.280377
Molar Refractivity
71.8412
Polarizability
27.510027
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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