4-[[4-[(E)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid

Formula:C25H17N3O8 Mutagenic:none Tumorigenic:none Reproductive Effective:high 4-[[4-[(E)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid is not a drug-like molecule.

MolName	4-[[4-[(E)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
MolecularFormula	C25H17N3O8
Smiles	[O-][N+](c(cc1)ccc1N(C(/C(/C(N1)=O)=C/c(cc2)ccc2OCc(cc2)ccc2C(O)=O)=O)C1=O)=O
InChI	InChI=1S/C25H17N3O8/c29-22-21(23(30)27(25(33)26-22)18-7-9-19(10-8-18)28(34)35)13-15-3-11-20(12-4-15)36-14-16-1-5-17(6-2-16)24(31)32/h1-13H,14H2,(H,31,32)(H,26,29,33)
InChIK	BFDJZPGVYOEFQD-UHFFFAOYSA-N
TotalMolweight	487.423
Molweight	487.423
MonoisotopicMass	487.101567
CLogP	2.067
CLogS	-5.701
H Acceptors	11
H Donors	2
TotalSurfaceArea	350.53
Relative PSA	0.34431
PolarSurfaceArea	158.83
Druglikeness	-0.48913
Mutagenic	none
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Nasty Functions	twice activated DB; aromatic nitro
Shape Index	0.61111
Fragments	1
Non HAtoms	36
NonCHAtoms	11
Electronegative Atoms	11
Rotatable Bond	7
Rings Closures	4
Small Rings	4
Aromatic Rings	3
Aromatic Atoms	18
Sp3Atoms	4
Symmetricatoms	6
Amides	2
AcidicOxygens	2
StereoCon

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1 - 4-[[4-[(E)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid | 2 - 4-[[4-[(E)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid

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