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

Formula:C19H13N3O8 Mutagenic:none Tumorigenic:none Reproductive Effective:high 2-[2-[(E)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid is not a drug-like molecule.

MolName	2-[2-[(E)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
MolecularFormula	C19H13N3O8
Smiles	[O-][N+](c(cc1)ccc1N(C(/C(/C(N1)=O)=C/c(cccc2)c2OCC(O)=O)=O)C1=O)=O
InChI	InChI=1S/C19H13N3O8/c23-16(24)10-30-15-4-2-1-3-11(15)9-14-17(25)20-19(27)21(18(14)26)12-5-7-13(8-6-12)22(28)29/h1-9H,10H2,(H,23,24)(H,20,25,27)
InChIK	XRYAKJJVIVQYDU-UHFFFAOYSA-N
TotalMolweight	411.325
Molweight	411.325
MonoisotopicMass	411.070267
CLogP	0.2938
CLogS	-4.14
H Acceptors	11
H Donors	2
TotalSurfaceArea	290.77
Relative PSA	0.41507
PolarSurfaceArea	158.83
Druglikeness	-0.11036
Mutagenic	none
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Nasty Functions	twice activated DB; aromatic nitro
Shape Index	0.53333
Fragments	1
Non HAtoms	30
NonCHAtoms	11
Electronegative Atoms	11
Rotatable Bond	6
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	4
Symmetricatoms	2
Amides	2
AcidicOxygens	2
StereoCon

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