Molecule

ID:44199

General Information
Structure
MolImage
Molecular Formula
C₈H₉ClFN₃O
Molecular Mass
217.6279632
Exact Mass
217.04181782
Charge
0
InChI
InChI=1S/C8H9ClFN3O/c9-6-3-5(1-2-7(6)10)12-4-8(14)13-11/h1-3,12H,4,11H2,(H,13,14)
InChIKey
KVTCQXCNZAAMDB-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)CNc1ccc(c(c1)Cl)F
Isomeric Smiles
C(=O)(NN)CNc1cc(c(cc1)F)Cl
Calculated Properties
JChem
Acid pKa
11.021295
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
0.566206
LogD (pH = 7.4)
0.5672276
Log P
0.56733555
Molar Refractivity
53.6639
Polarizability
19.482674
Polar Surface Area
67.15
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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