(Z)-1-[2-(azepan-1-yl)-5-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine

Formula:C15H18N6O2 Mutagenic:none Tumorigenic:none Reproductive Effective:none (Z)-1-[2-(azepan-1-yl)-5-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine is a drug-like molecule.

MolName	(Z)-1-[2-(azepan-1-yl)-5-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine
MolecularFormula	C15H18N6O2
Smiles	[O-][N+](c(cc1)cc(/C=N\n2cnnc2)c1N1CCCCCC1)=O
InChI	InChI=1S/C15H18N6O2/c22-21(23)14-5-6-15(19-7-3-1-2-4-8-19)13(9-14)10-18-20-11-16-17-12-20/h5-6,9-12H,1-4,7-8H2
InChIK	MKAGIKYUSGDHMR-UHFFFAOYSA-N
TotalMolweight	314.348
Molweight	314.348
MonoisotopicMass	314.149124
CLogP	1.4817
CLogS	-6.032
H Acceptors	8
TotalSurfaceArea	247.53
Relative PSA	0.30013
PolarSurfaceArea	92.13
Druglikeness	-4.2243
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	aromatic nitro; imine/hydrazone of aldehyde
Shape Index	0.47826
Fragments	1
Non HAtoms	23
NonCHAtoms	8
Electronegative Atoms	8
Rotatable Bond	4
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	11
Sp3Atoms	8
Symmetricatoms	5
Amines	1
Aromatic Amines	1
Aromatic Nitrogens	3
AcidicOxygens	1
StereoCon

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1 - (Z)-1-[2-(azepan-1-yl)-5-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine | 2 - (Z)-1-[2-(azepan-1-yl)-5-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine

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