Molecule

ID:118201

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃F₂N₃S
Molecular Mass
257.3028264
Exact Mass
257.07982487
Charge
0
InChI
InChI=1S/C11H13F2N3S/c1-16(2)4-3-14-11-15-10-8(13)5-7(12)6-9(10)17-11/h5-6H,3-4H2,1-2H3,(H,14,15)
InChIKey
QHYOLWSCNKIDBH-UHFFFAOYSA-N
Canonic Smiles
CN(CCNc1sc2c(n1)c(F)cc(c2)F)C
Isomeric Smiles
n1c2c(sc1NCCN(C)C)cc(cc2F)F
Calculated Properties
JChem
Acid pKa
15.477347
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.40351316
LogD (pH = 7.4)
1.3199501
Log P
2.5745482
Molar Refractivity
65.2477
Polarizability
25.008274
Polar Surface Area
28.16
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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