Molecule

ID:53692

General Information
Structure
MolImage
Molecular Formula
C₆H₅ClFNO
Molecular Mass
161.5614032
Exact Mass
161.00436969
Charge
0
InChI
InChI=1S/C6H5ClFNO/c7-6-5(8)4(3-10)1-2-9-6/h1-2,10H,3H2
InChIKey
GMUIRRXRGQQTNZ-UHFFFAOYSA-N
Canonic Smiles
OCc1ccnc(c1F)Cl
Isomeric Smiles
C(O)c1c(c(ncc1)Cl)F
Calculated Properties
JChem
Acid pKa
14.230051
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.95514727
LogD (pH = 7.4)
0.9551473
Log P
0.9551474
Molar Refractivity
36.7995
Polarizability
13.663536
Polar Surface Area
33.12
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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