Molecule

ID:35273

General Information
Structure
MolImage
Molecular Formula
C₉H₉ClF₂N₂O₂
Molecular Mass
250.6297664
Exact Mass
250.03206166
Charge
0
InChI
InChI=1S/C9H9ClF2N2O2/c10-6-7(9(11)12)13-14(3-5(15)16)8(6)4-1-2-4/h4,9H,1-3H2,(H,15,16)
InChIKey
GZJACOLAIQWXKW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1nc(c(c1C1CC1)Cl)C(F)F
Isomeric Smiles
c1(c(c(n(n1)CC(=O)O)C1CC1)Cl)C(F)F
Calculated Properties
JChem
Acid pKa
3.3146858
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.51676625
LogD (pH = 7.4)
-1.7705233
Log P
1.6525086
Molar Refractivity
62.9242
Polarizability
19.649746
Polar Surface Area
55.12
Rotatable Bonds
4
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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