Molecule

ID:54917

General Information
Structure
MolImage
Molecular Formula
C₆H₃ClFN₃
Molecular Mass
171.5595232
Exact Mass
170.99995301
Charge
0
InChI
InChI=1S/C6H3ClFN3/c7-6-5-4(10-2-11-6)3(8)1-9-5/h1-2,9H
InChIKey
ROURMPCBSJROBA-UHFFFAOYSA-N
Canonic Smiles
Fc1c[nH]c2c1ncnc2Cl
Isomeric Smiles
c1nc2c(c(n1)Cl)[nH]cc2F
Calculated Properties
JChem
Acid pKa
10.261986
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.5011815
LogD (pH = 7.4)
1.5006964
Log P
1.5012716
Molar Refractivity
39.5193
Polarizability
15.443937
Polar Surface Area
41.57
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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