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

Formula:C29H23N2O4F2I Mutagenic:high Tumorigenic:high Reproductive Effective:none [2-[(7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate 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] (E)-3-(5-iodofuran-2-yl)prop-2-enoate
MolecularFormulaC29H23N2O4F2I
SmilesO=C(COC(/C=C/c(o1)ccc1I)=O)N(C(C1CCC2)c(cc3)ccc3F)N=C1/C2=C/c(cc1)ccc1F
InChIInChI=1S/C29H23F2IN2O4/c30-21-8-4-18(5-9-21)16-20-2-1-3-24-28(20)33-34(29(24)19-6-10-22(31)11-7-19)26(35)17-37-27(36)15-13-23-12-14-25(32)38-23/h4-16,24,29H,1-3,17H2
InChIKCVRJYLYGCCVRAT-UHFFFAOYSA-N
TotalMolweight628.408
Molweight628.408
MonoisotopicMass628.067062
CLogP5.6684
CLogS-6.934
H Acceptors6
TotalSurfaceArea404.47
Relative PSA0.16132
PolarSurfaceArea72.11
Druglikeness-0.61364
Mutagenichigh
Tumorigenichigh
Reproductive Effectivenone
Irritantnone
Nasty Functions
Shape Index0.52632
Fragments1
Non HAtoms38
NonCHAtoms9
Electronegative Atoms9
StereoCenters2
Rotatable Bond7
Rings Closures5
Small Rings5
Aromatic Rings3
Aromatic Atoms17
Sp3Atoms7
Symmetricatoms4
StereoConunknown chirality

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