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[4-[(Z)-[[3-[(2Z)-2-[[4-(3,5-dinitrobenzoyl)oxyphenyl]methylidene]hydrazinyl]-3-oxopropanoyl]hydrazinylidene]methyl]phenyl] 3,5-dinitrobenzoate

Formula:C31H20N8O14 Mutagenic:none Tumorigenic:none Reproductive Effective:none [4-[(Z)-[[3-[(2Z)-2-[[4-(3,5-dinitrobenzoyl)oxyphenyl]methylidene]hydrazinyl]-3-oxopropanoyl]hydrazinylidene]methyl]phenyl] 3,5-dinitrobenzoate is not a drug-like molecule.
MolName[4-[(Z)-[[3-[(2Z)-2-[[4-(3,5-dinitrobenzoyl)oxyphenyl]methylidene]hydrazinyl]-3-oxopropanoyl]hydrazinylidene]methyl]phenyl] 3,5-dinitrobenzoate
MolecularFormulaC31H20N8O14
Smiles[O-][N+](c1cc(C(Oc2ccc(/C=N\NC(CC(N/N=C\c(cc3)ccc3OC(c3cc([N+]([O-])=O)cc([N+]([O-])=O)c3)=O)=O)=O)cc2)=O)cc([N+]([O-])=O)c1)=O
InChIInChI=1S/C31H20N8O14/c40-28(34-32-16-18-1-5-26(6-2-18)52-30(42)20-9-22(36(44)45)13-23(10-20)37(46)47)15-29(41)35-33-17-19-3-7-27(8-4-19)53-31(43)21-11-24(38(48)49)14-25(12-21)39(50)51/h1-14,16-17H,15H2,(H,34,40)(H,35,41)
InChIKNWNWTGPHJJSJLQ-UHFFFAOYSA-N
TotalMolweight728.542
Molweight728.542
MonoisotopicMass728.109902
CLogP2.1674
CLogS-9.168
H Acceptors22
H Donors2
TotalSurfaceArea524.42
Relative PSA0.45723
PolarSurfaceArea318.8
Druglikeness-3.8876
Mutagenicnone
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functionsaromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde
Shape Index0.58491
Fragments1
Non HAtoms53
NonCHAtoms22
Electronegative Atoms22
Rotatable Bond16
Rings Closures4
Small Rings4
Aromatic Rings4
Aromatic Atoms24
Sp3Atoms7
Symmetricatoms33
AcidicOxygens4
StereoCon

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