Molecule

ID:100706

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂ClFN₂O
Molecular Mass
206.6450832
Exact Mass
206.06221891
Charge
0
InChI
InChI=1S/C8H11FN2O.ClH/c1-12-8-4-6(5-11-10)2-3-7(8)9;/h2-4,11H,5,10H2,1H3;1H
InChIKey
GVYRNDSQBNXJFO-UHFFFAOYSA-N
Canonic Smiles
NNCc1ccc(c(c1)OC)F.Cl
Isomeric Smiles
O(c1c(ccc(c1)CNN)F)C.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.7175248
LogD (pH = 7.4)
0.8965543
Log P
0.8993895
Molar Refractivity
56.1879
Polarizability
17.210503
Polar Surface Area
47.28
Rotatable Bonds
3
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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