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3-[2-[(7E)-7-benzylidene-3-phenyl-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:C32H27N7O5 Mutagenic:none Tumorigenic:none Reproductive Effective:none 3-[2-[(7E)-7-benzylidene-3-phenyl-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)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(4-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
MolecularFormulaC32H27N7O5
Smiles[O-][N+](c(cc1)ccc1N(C(C1N(CC(N(C(C2CCC3)c4ccccc4)N=C2/C3=C/c2ccccc2)=O)N=NC11)=O)C1=O)=O
InChIInChI=1S/C32H27N7O5/c40-26(19-36-30-28(33-35-36)31(41)37(32(30)42)23-14-16-24(17-15-23)39(43)44)38-29(21-10-5-2-6-11-21)25-13-7-12-22(27(25)34-38)18-20-8-3-1-4-9-20/h1-6,8-11,14-18,25,28-30H,7,12-13,19H2
InChIKFIZYTWPEXXGMMQ-UHFFFAOYSA-N
TotalMolweight589.61
Molweight589.61
MonoisotopicMass589.207368
CLogP2.2726
CLogS-5.83
H Acceptors12
TotalSurfaceArea422.34
Relative PSA0.27163
PolarSurfaceArea143.83
Druglikeness-6.3785
Mutagenicnone
Tumorigenicnone
Reproductive Effectivenone
Irritantlow
Nasty Functionsaromatic nitro
Shape Index0.47727
Fragments1
Non HAtoms44
NonCHAtoms12
Electronegative Atoms12
StereoCenters4
Rotatable Bond6
Rings Closures7
Small Rings7
Aromatic Rings3
Aromatic Atoms18
Sp3Atoms9
Symmetricatoms6
Amides1
AcidicOxygens1
StereoConunknown chirality

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