Molecule

ID:100295

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂ClF₂N₃O₃
Molecular Mass
331.7024864
Exact Mass
331.05352538
Charge
0
InChI
InChI=1S/C13H12ClF2N3O3/c1-2-21-12(20)10-7-18-19(11(10)17)8-3-5-9(6-4-8)22-13(14,15)16/h3-7H,2,17H2,1H3
InChIKey
MYARUKRSKKDEHE-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cnn(c1N)c1ccc(cc1)OC(Cl)(F)F
Isomeric Smiles
n1cc(c(n1c1ccc(cc1)OC(Cl)(F)F)N)C(=O)OCC
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
4.048309
LogD (pH = 7.4)
4.0484138
Log P
4.048415
Molar Refractivity
68.2176
Polarizability
28.848742
Polar Surface Area
79.37
Rotatable Bonds
6
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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