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6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-N-(4-nitrophenyl)-2-N-[(Z)-(4-nitrophenyl)methylideneamino]-1,3,5-triazine-2,4-diamine

Formula:C19H12N8O5F6 Mutagenic:high Tumorigenic:none Reproductive Effective:none 6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-N-(4-nitrophenyl)-2-N-[(Z)-(4-nitrophenyl)methylideneamino]-1,3,5-triazine-2,4-diamine is not a drug-like molecule.
MolName6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-N-(4-nitrophenyl)-2-N-[(Z)-(4-nitrophenyl)methylideneamino]-1,3,5-triazine-2,4-diamine
MolecularFormulaC19H12N8O5F6
Smiles[O-][N+](c1ccc(/C=N\Nc2nc(Nc(cc3)ccc3[N+]([O-])=O)nc(OC(C(F)(F)F)C(F)(F)F)n2)cc1)=O
InChIInChI=1S/C19H12F6N8O5/c20-18(21,22)14(19(23,24)25)38-17-29-15(27-11-3-7-13(8-4-11)33(36)37)28-16(30-17)31-26-9-10-1-5-12(6-2-10)32(34)35/h1-9,14H,(H2,27,28,29,30,31)
InChIKCCDPWGXQBOGIAY-UHFFFAOYSA-N
TotalMolweight546.343
Molweight546.343
MonoisotopicMass546.083485
CLogP5.6139
CLogS-8.009
H Acceptors13
H Donors2
TotalSurfaceArea365.5
Relative PSA0.37806
PolarSurfaceArea175.96
Druglikeness-14.859
Mutagenichigh
Tumorigenicnone
Reproductive Effectivenone
Irritanthigh
Nasty Functionsaromatic nitro; imine/hydrazone of aldehyde
Shape Index0.5
Fragments1
Non HAtoms38
NonCHAtoms19
Electronegative Atoms19
Rotatable Bond11
Rings Closures3
Small Rings3
Aromatic Rings3
Aromatic Atoms18
Sp3Atoms6
Symmetricatoms10
Aromatic Nitrogens3
AcidicOxygens2
StereoCon

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