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N-[(Z)-[1-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-1,2,3,9,10,10a-hexahydrophenanthren-2-yl]methylideneamino]-2,4-dinitroaniline

Formula:C28H24N8O8 Mutagenic:none Tumorigenic:high Reproductive Effective:high N-[(Z)-[1-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-1,2,3,9,10,10a-hexahydrophenanthren-2-yl]methylideneamino]-2,4-dinitroaniline is not a drug-like molecule.
MolNameN-[(Z)-[1-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-1,2,3,9,10,10a-hexahydrophenanthren-2-yl]methylideneamino]-2,4-dinitroaniline
MolecularFormulaC28H24N8O8
Smiles[O-][N+](c(cc1)cc([N+]([O-])=O)c1N/N=C\C(CC=C(C1CC2)c3c2cccc3)C1/C=N\Nc(ccc([N+]([O-])=O)c1)c1[N+]([O-])=O)=O
InChIInChI=1S/C28H24N8O8/c37-33(38)19-7-11-25(27(13-19)35(41)42)31-29-15-18-6-10-22-21-4-2-1-3-17(21)5-9-23(22)24(18)16-30-32-26-12-8-20(34(39)40)14-28(26)36(43)44/h1-4,7-8,10-16,18,23-24,31-32H,5-6,9H2/b29-15-,30-16?
InChIKCHLYFSJJIDVRRY-FIPFHJCCSA-N
TotalMolweight600.547
Molweight600.547
MonoisotopicMass600.171712
CLogP4.4611
CLogS-7.352
H Acceptors16
H Donors2
TotalSurfaceArea436.39
Relative PSA0.38411
PolarSurfaceArea232.06
Druglikeness-3.2626
Mutagenicnone
Tumorigenichigh
Reproductive Effectivehigh
Irritantnone
Nasty Functionsaromatic nitro; imine/hydrazone of aldehyde
Shape Index0.45455
Fragments1
Non HAtoms44
NonCHAtoms16
Electronegative Atoms16
StereoCenters3
Rotatable Bond10
Rings Closures5
Small Rings5
Aromatic Rings3
Aromatic Atoms18
Sp3Atoms10
AcidicOxygens4
StereoConunknown chirality

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