Molecule

ID:95684

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁ClFN₃
Molecular Mass
251.6872432
Exact Mass
251.06255327
Charge
0
InChI
InChI=1S/C12H11ClFN3/c1-8-11(12(13)17(2)16-8)7-15-10-5-3-9(14)4-6-10/h3-7H,1-2H3
InChIKey
UPUJDWKJCWQPCY-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)/N=C/c1c(C)nn(c1Cl)C
Isomeric Smiles
n1(c(c(c(n1)C)/C=N/c1ccc(cc1)F)Cl)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.8683128
LogD (pH = 7.4)
2.868492
Log P
2.8684943
Molar Refractivity
79.9048
Polarizability
24.406683
Polar Surface Area
30.18
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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