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

Formula:C18H11N2O5Br Mutagenic:none Tumorigenic:none Reproductive Effective:high 4-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]benzoic acid is a drug-like molecule.

MolName	4-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]benzoic acid
MolecularFormula	C18H11N2O5Br
Smiles	OC(c1ccc(/C=C(\C(NC(N2c(cc3)ccc3Br)=O)=O)/C2=O)cc1)=O
InChI	InChI=1S/C18H11BrN2O5/c19-12-5-7-13(8-6-12)21-16(23)14(15(22)20-18(21)26)9-10-1-3-11(4-2-10)17(24)25/h1-9H,(H,24,25)(H,20,22,26)
InChIK	PGZLTTMKDSSVFU-UHFFFAOYSA-N
TotalMolweight	415.198
Molweight	415.198
MonoisotopicMass	413.985134
CLogP	2.3657
CLogS	-4.734
H Acceptors	7
H Donors	2
TotalSurfaceArea	261.97
Relative PSA	0.30641
PolarSurfaceArea	103.78
Druglikeness	2.8396
Mutagenic	none
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Nasty Functions	twice activated DB
Shape Index	0.57692
Fragments	1
Non HAtoms	26
NonCHAtoms	8
Electronegative Atoms	8
Rotatable Bond	3
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	1
Symmetricatoms	4
Amides	2
AcidicOxygens	1
StereoCon

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

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