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[2-[(7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 5-nitrofuran-2-carboxylate

Formula:C27H21N3O6F2 Mutagenic:high Tumorigenic:none Reproductive Effective:none [2-[(7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 5-nitrofuran-2-carboxylate is not a drug-like molecule.
MolName[2-[(7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 5-nitrofuran-2-carboxylate
MolecularFormulaC27H21N3O6F2
Smiles[O-][N+](c1ccc(C(OCC(N(C(C2CCC3)c(cc4)ccc4F)N=C2/C3=C/c(cc2)ccc2F)=O)=O)o1)=O
InChIInChI=1S/C27H21F2N3O6/c28-19-8-4-16(5-9-19)14-18-2-1-3-21-25(18)30-31(26(21)17-6-10-20(29)11-7-17)23(33)15-37-27(34)22-12-13-24(38-22)32(35)36/h4-14,21,26H,1-3,15H2
InChIKLWMNBOFUVOGBED-UHFFFAOYSA-N
TotalMolweight521.475
Molweight521.475
MonoisotopicMass521.139843
CLogP4.2345
CLogS-6.77
H Acceptors9
TotalSurfaceArea375.36
Relative PSA0.25488
PolarSurfaceArea117.93
Druglikeness-2.884
Mutagenichigh
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functionsaromatic nitro
Shape Index0.5
Fragments1
Non HAtoms38
NonCHAtoms11
Electronegative Atoms11
StereoCenters2
Rotatable Bond7
Rings Closures5
Small Rings5
Aromatic Rings3
Aromatic Atoms17
Sp3Atoms8
Symmetricatoms4
AcidicOxygens1
StereoConunknown chirality

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