N-[(E)-1-(1,3-benzodioxol-5-yl)-3-[(2Z)-2-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide

Formula:C30H21N5O9 Mutagenic:none Tumorigenic:none Reproductive Effective:high N-[(E)-1-(1,3-benzodioxol-5-yl)-3-[(2Z)-2-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide is not a drug-like molecule.

MolName	N-[(E)-1-(1,3-benzodioxol-5-yl)-3-[(2Z)-2-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
MolecularFormula	C30H21N5O9
Smiles	[O-][N+](c(cc1)cc([N+]([O-])=O)c1Oc1cc(/C=N\NC(/C(/NC(c2ccccc2)=O)=C\c(cc2)cc3c2OCO3)=O)ccc1)=O
InChI	InChI=1S/C30H21N5O9/c36-29(21-6-2-1-3-7-21)32-24(14-19-9-11-27-28(15-19)43-18-42-27)30(37)33-31-17-20-5-4-8-23(13-20)44-26-12-10-22(34(38)39)16-25(26)35(40)41/h1-17H,18H2,(H,32,36)(H,33,37)
InChIK	LHNRKJRSOHBZKN-UHFFFAOYSA-N
TotalMolweight	595.523
Molweight	595.523
MonoisotopicMass	595.13393
CLogP	4.4821
CLogS	-9.394
H Acceptors	14
H Donors	2
TotalSurfaceArea	438.03
Relative PSA	0.34552
PolarSurfaceArea	189.89
Druglikeness	1.2041
Mutagenic	none
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Nasty Functions	aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde
Shape Index	0.47727
Fragments	1
Non HAtoms	44
NonCHAtoms	14
Electronegative Atoms	14
Rotatable Bond	10
Rings Closures	5
Small Rings	5
Aromatic Rings	4
Aromatic Atoms	24
Sp3Atoms	6
Symmetricatoms	2
Amides	1
AcidicOxygens	2
StereoCon

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1 - N-[(E)-1-(1,3-benzodioxol-5-yl)-3-[(2Z)-2-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide | 2 - N-[(E)-1-(1,3-benzodioxol-5-yl)-3-[(2Z)-2-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide

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