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3-[2-[(7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(4-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

Formula:C32H25N7O5F2 Mutagenic:none Tumorigenic:none Reproductive Effective:none 3-[2-[(7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(4-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is not a drug-like molecule.
MolName3-[2-[(7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(4-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
MolecularFormulaC32H25N7O5F2
Smiles[O-][N+](c(cc1)ccc1N(C(C1N(CC(N(C(C2CCC3)c(cc4)ccc4F)N=C2/C3=C/c(cc2)ccc2F)=O)N=NC11)=O)C1=O)=O
InChIInChI=1S/C32H25F2N7O5/c33-21-8-4-18(5-9-21)16-20-2-1-3-25-27(20)36-40(29(25)19-6-10-22(34)11-7-19)26(42)17-38-30-28(35-37-38)31(43)39(32(30)44)23-12-14-24(15-13-23)41(45)46/h4-16,25,28-30H,1-3,17H2
InChIKRPWCBMJGESQTFC-UHFFFAOYSA-N
TotalMolweight625.59
Molweight625.59
MonoisotopicMass625.188524
CLogP2.4742
CLogS-6.458
H Acceptors12
TotalSurfaceArea435.04
Relative PSA0.2637
PolarSurfaceArea143.83
Druglikeness-7.7185
Mutagenicnone
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functionsaromatic nitro
Shape Index0.47826
Fragments1
Non HAtoms46
NonCHAtoms14
Electronegative Atoms14
StereoCenters4
Rotatable Bond6
Rings Closures7
Small Rings7
Aromatic Rings3
Aromatic Atoms18
Sp3Atoms9
Symmetricatoms6
Amides1
AcidicOxygens1
StereoConunknown chirality

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