Molecule

ID:116397

General Information
Structure
Molecular Formula
C₁₂H₁₁FN₄S
Molecular Mass
262.3059432
Exact Mass
262.06884559
Charge
0
InChI
InChI=1S/C12H11FN4S/c13-9-2-3-10-11(8-9)18-12(16-10)14-5-7-17-6-1-4-15-17/h1-4,6,8H,5,7H2,(H,14,16)
InChIKey
BLLWDNGXXJJNNN-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc2c(c1)sc(n2)NCCn1cccn1
Isomeric Smiles
c1(nc2c(s1)cc(cc2)F)NCCn1nccc1
Calculated Properties
JChem
Acid pKa
14.91928
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.6391914
LogD (pH = 7.4)
2.6427374
Log P
2.6427827
Molar Refractivity
80.0046
Polarizability
26.424953
Polar Surface Area
42.74
Rotatable Bonds
4
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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