[4-bromo-2-[(Z)-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate

Formula:C23H16N3O7Br Mutagenic:high Tumorigenic:none Reproductive Effective:none [4-bromo-2-[(Z)-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate is not a drug-like molecule.

MolName	[4-bromo-2-[(Z)-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
MolecularFormula	C23H16N3O7Br
Smiles	[O-][N+](c(cc1)ccc1C(Oc(cc1)c(/C=N\NC([C@@H]2Oc(cccc3)c3OC2)=O)cc1Br)=O)=O
InChI	InChI=1S/C23H16BrN3O7/c24-16-7-10-18(34-23(29)14-5-8-17(9-6-14)27(30)31)15(11-16)12-25-26-22(28)21-13-32-19-3-1-2-4-20(19)33-21/h1-12,21H,13H2,(H,26,28)/t21-/m1/s1
InChIK	CMYPIZHDKRENTK-OAQYLSRUSA-N
TotalMolweight	526.298
Molweight	526.298
MonoisotopicMass	525.017163
CLogP	3.9778
CLogS	-6.507
H Acceptors	10
H Donors	1
TotalSurfaceArea	349.56
Relative PSA	0.31317
PolarSurfaceArea	132.04
Druglikeness	-2.1409
Mutagenic	high
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde
Shape Index	0.58824
Fragments	1
Non HAtoms	34
NonCHAtoms	11
Electronegative Atoms	11
StereoCenters	1
Rotatable Bond	7
Rings Closures	4
Small Rings	4
Aromatic Rings	3
Aromatic Atoms	18
Sp3Atoms	6
Symmetricatoms	2
AcidicOxygens	1
StereoCon	this enantiomer

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1 - [4-bromo-2-[(Z)-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate | 2 - [4-bromo-2-[(Z)-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate

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