Molecule

ID:71979

General Information
Structure
MolImage
Molecular Formula
C₆H₇ClFN₃
Molecular Mass
175.5912832
Exact Mass
175.03125314
Charge
0
InChI
InChI=1S/C6H7ClFN3/c1-2-9-5-4(8)3-10-6(7)11-5/h3H,2H2,1H3,(H,9,10,11)
InChIKey
YTGVSGYCQRHMSK-UHFFFAOYSA-N
Canonic Smiles
CCNc1nc(Cl)ncc1F
Isomeric Smiles
c1nc(nc(c1F)NCC)Cl
Calculated Properties
JChem
Acid pKa
16.398153
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.5250179
LogD (pH = 7.4)
1.5250312
Log P
1.5250313
Molar Refractivity
43.6932
Polarizability
15.174377
Polar Surface Area
37.81
Rotatable Bonds
2
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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