(7E)-3-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-2,3,3a,4,5,6-hexahydroindazole

Formula:C20H18N4O4 Mutagenic:none Tumorigenic:none Reproductive Effective:none (7E)-3-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-2,3,3a,4,5,6-hexahydroindazole is a drug-like molecule.

MolName	(7E)-3-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-2,3,3a,4,5,6-hexahydroindazole
MolecularFormula	C20H18N4O4
Smiles	[O-][N+](c1cccc(C(C2CCC3)NN=C2/C3=C/c2cccc([N+]([O-])=O)c2)c1)=O
InChI	InChI=1S/C20H18N4O4/c25-23(26)16-7-1-4-13(11-16)10-14-6-3-9-18-19(14)21-22-20(18)15-5-2-8-17(12-15)24(27)28/h1-2,4-5,7-8,10-12,18,20,22H,3,6,9H2
InChIK	RGRTYFKGIAIUIH-UHFFFAOYSA-N
TotalMolweight	378.387
Molweight	378.387
MonoisotopicMass	378.132806
CLogP	2.4951
CLogS	-5.545
H Acceptors	8
H Donors	1
TotalSurfaceArea	278.78
Relative PSA	0.30063
PolarSurfaceArea	116.03
Druglikeness	-5.8563
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	aromatic nitro
Shape Index	0.53571
Fragments	1
Non HAtoms	28
NonCHAtoms	8
Electronegative Atoms	8
StereoCenters	2
Rotatable Bond	4
Rings Closures	4
Small Rings	4
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	8
AcidicOxygens	2
StereoCon	unknown chirality

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