Molecule

ID:122500

General Information
Structure
MolImage
Molecular Formula
C₉H₆ClFN₂O
Molecular Mass
212.6081432
Exact Mass
212.01526872
Charge
0
InChI
InChI=1S/C9H6ClFN2O/c10-4-8-12-7-2-1-5(11)3-6(7)9(14)13-8/h1-3H,4H2,(H,12,13,14)
InChIKey
TWJRYCIXGXFWGV-UHFFFAOYSA-N
Canonic Smiles
ClCc1nc2ccc(cc2c(=O)[nH]1)F
Isomeric Smiles
c1(=O)c2c(nc([nH]1)CCl)ccc(c2)F
Calculated Properties
JChem
Acid pKa
9.570748
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.4530255
LogD (pH = 7.4)
1.4509621
Log P
1.4534862
Molar Refractivity
52.3595
Polarizability
18.466671
Polar Surface Area
41.46
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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