N-[(E)-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-ylideneamino]-2,4-dinitroaniline

Formula:C16H20N4O4 Mutagenic:none Tumorigenic:none Reproductive Effective:none N-[(E)-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-ylideneamino]-2,4-dinitroaniline is a drug-like molecule.

MolName	N-[(E)-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-ylideneamino]-2,4-dinitroaniline
MolecularFormula	C16H20N4O4
Smiles	[O-][N+](c(cc1)cc([N+]([O-])=O)c1N/N=C1/C(CCCC2)C2CCC1)=O
InChI	InChI=1S/C16H20N4O4/c21-19(22)12-8-9-15(16(10-12)20(23)24)18-17-14-7-3-5-11-4-1-2-6-13(11)14/h8-11,13,18H,1-7H2
InChIK	QXHASNYQLHTHPM-UHFFFAOYSA-N
TotalMolweight	332.359
Molweight	332.359
MonoisotopicMass	332.148456
CLogP	3.6778
CLogS	-4.877
H Acceptors	8
H Donors	1
TotalSurfaceArea	249.35
Relative PSA	0.33611
PolarSurfaceArea	116.03
Druglikeness	-8.89
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	aromatic nitro
Shape Index	0.54167
Fragments	1
Non HAtoms	24
NonCHAtoms	8
Electronegative Atoms	8
StereoCenters	2
Rotatable Bond	4
Rings Closures	3
Small Rings	3
Aromatic Rings	1
Aromatic Atoms	6
Sp3Atoms	11
AcidicOxygens	2
StereoCon	unknown chirality

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1 - N-[(E)-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-ylideneamino]-2,4-dinitroaniline | 2 - N-[(E)-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-ylideneamino]-2,4-dinitroaniline

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