Molecule

ID:100429

General Information
Structure
MolImage
Molecular Formula
C₆H₉Cl₂FN₂
Molecular Mass
199.0534632
Exact Mass
198.01268188
Charge
0
InChI
InChI=1S/C6H7FN2.2ClH/c7-6-3-5(4-8)1-2-9-6;;/h1-3H,4,8H2;2*1H
InChIKey
YBWWLMTWKLKDBQ-UHFFFAOYSA-N
Canonic Smiles
NCc1ccnc(c1)F.Cl.Cl
Isomeric Smiles
n1c(cc(cc1)CN)F.Cl.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-2.5126708
LogD (pH = 7.4)
-1.2779515
Log P
0.41797444
Molar Refractivity
33.6056
Polarizability
12.466645
Polar Surface Area
38.91
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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