Molecule

ID:100313

General Information
Structure
MolImage
Molecular Formula
C₇H₄ClFN₄
Molecular Mass
198.5848632
Exact Mass
198.01085205
Charge
0
InChI
InChI=1S/C7H4ClFN4/c8-4-2-1-3-5(9)6(4)7-10-12-13-11-7/h1-3H,(H,10,11,12,13)
InChIKey
UBJCVTCTBVLUIS-UHFFFAOYSA-N
Canonic Smiles
Fc1cccc(c1c1nn[nH]n1)Cl
Isomeric Smiles
[nH]1nc(c2c(cccc2Cl)F)nn1
Calculated Properties
JChem
Acid pKa
6.9832115
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.650131
LogD (pH = 7.4)
2.1369298
Log P
2.663775
Molar Refractivity
58.4414
Polarizability
17.345783
Polar Surface Area
54.46
Rotatable Bonds
1
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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