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[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] (3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

Formula:C29H18N3O3Cl2F Mutagenic:none Tumorigenic:none Reproductive Effective:none [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] (3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is not a drug-like molecule.
MolName[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] (3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
MolecularFormulaC29H18N3O3Cl2F
SmilesN#Cc(ccc(Cl)c1)c1NC(COC(c1c(CC/C2=C\c(c(F)ccc3)c3Cl)c2nc2ccccc12)=O)=O
InChIInChI=1S/C29H18Cl2FN3O3/c30-18-10-8-17(14-33)25(13-18)34-26(36)15-38-29(37)27-19-4-1-2-7-24(19)35-28-16(9-11-20(27)28)12-21-22(31)5-3-6-23(21)32/h1-8,10,12-13H,9,11,15H2,(H,34,36)
InChIKUSPKJKFAIHTKKH-UHFFFAOYSA-N
TotalMolweight546.384
Molweight546.384
MonoisotopicMass545.070924
CLogP6.195
CLogS-8.504
H Acceptors6
H Donors1
TotalSurfaceArea394.49
Relative PSA0.18269
PolarSurfaceArea92.08
Druglikeness-3.72
Mutagenicnone
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functions
Shape Index0.47368
Fragments1
Non HAtoms38
NonCHAtoms9
Electronegative Atoms9
Rotatable Bond6
Rings Closures5
Small Rings5
Aromatic Rings4
Aromatic Atoms22
Sp3Atoms4
Amides1
Aromatic Nitrogens1
StereoCon

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