1-N,4-N-bis[(Z)-(2,6-dinitrophenyl)methylideneamino]phthalazine-1,4-diamine

Formula:C22H14N10O8 Mutagenic:none Tumorigenic:high Reproductive Effective:high 1-N,4-N-bis[(Z)-(2,6-dinitrophenyl)methylideneamino]phthalazine-1,4-diamine is not a drug-like molecule.

MolName	1-N,4-N-bis[(Z)-(2,6-dinitrophenyl)methylideneamino]phthalazine-1,4-diamine
MolecularFormula	C22H14N10O8
Smiles	[O-][N+](c1cccc([N+]([O-])=O)c1/C=N\Nc(c1ccccc11)nnc1N/N=C\c(c([N+]([O-])=O)ccc1)c1[N+]([O-])=O)=O
InChI	InChI=1S/C22H14N10O8/c33-29(34)17-7-3-8-18(30(35)36)15(17)11-23-25-21-13-5-1-2-6-14(13)22(28-27-21)26-24-12-16-19(31(37)38)9-4-10-20(16)32(39)40/h1-12H,(H,25,27)(H,26,28)
InChIK	QJQKWKADYMXPOK-UHFFFAOYSA-N
TotalMolweight	546.415
Molweight	546.415
MonoisotopicMass	546.09961
CLogP	4.4032
CLogS	-7.932
H Acceptors	18
H Donors	2
TotalSurfaceArea	392.02
Relative PSA	0.48355
PolarSurfaceArea	257.84
Druglikeness	-3.1321
Mutagenic	none
Tumorigenic	high
Reproductive Effective	high
Irritant	none
Nasty Functions	aromatic nitro; imine/hydrazone of aldehyde
Shape Index	0.45
Fragments	1
Non HAtoms	40
NonCHAtoms	18
Electronegative Atoms	18
Rotatable Bond	10
Rings Closures	4
Small Rings	4
Aromatic Rings	4
Aromatic Atoms	22
Sp3Atoms	4
Symmetricatoms	25
Aromatic Nitrogens	2
AcidicOxygens	4
StereoCon

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