Molecule

ID:116515

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄FN₃OS
Molecular Mass
267.3224632
Exact Mass
267.0841613
Charge
0
InChI
InChI=1S/C12H14FN3OS/c13-9-1-3-10(4-2-9)16-6-8(5-11(16)17)7-18-12(14)15/h1-4,8H,5-7H2,(H3,14,15)
InChIKey
WSUFLUOCRRSKGI-UHFFFAOYSA-N
Canonic Smiles
NC(=N)SCC1CN(C(=O)C1)c1ccc(cc1)F
Isomeric Smiles
N1(C(=O)CC(C1)CSC(=N)N)c1ccc(cc1)F
Calculated Properties
JChem
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.1716952
LogD (pH = 7.4)
-1.104655
Log P
1.2428377
Molar Refractivity
80.2173
Polarizability
26.494013
Polar Surface Area
70.18
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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