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

Formula:C19H12N3O8Br Mutagenic:none Tumorigenic:none Reproductive Effective:high 2-[2-bromo-4-[(Z)-[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-bromo-4-[(Z)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
MolecularFormula	C19H12N3O8Br
Smiles	[O-][N+](c(cc1)ccc1N(C(/C(/C(N1)=O)=C\c(cc2)cc(Br)c2OCC(O)=O)=O)C1=O)=O
InChI	InChI=1S/C19H12BrN3O8/c20-14-8-10(1-6-15(14)31-9-16(24)25)7-13-17(26)21-19(28)22(18(13)27)11-2-4-12(5-3-11)23(29)30/h1-8H,9H2,(H,24,25)(H,21,26,28)
InChIK	JOYFDIFFXWCURN-UHFFFAOYSA-N
TotalMolweight	490.221
Molweight	490.221
MonoisotopicMass	488.980778
CLogP	1.019
CLogS	-4.974
H Acceptors	11
H Donors	2
TotalSurfaceArea	309.4
Relative PSA	0.39008
PolarSurfaceArea	158.83
Druglikeness	-1.9004
Mutagenic	none
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Nasty Functions	twice activated DB; aromatic nitro
Shape Index	0.58065
Fragments	1
Non HAtoms	31
NonCHAtoms	12
Electronegative Atoms	12
Rotatable Bond	6
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	4
Symmetricatoms	2
Amides	2
AcidicOxygens	2
StereoCon

Click to Load Molecule:

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

Request More Details | 2-[2-bromo-4-[(Z)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid

SKU	Product Name	Product Unit	Qty	Supplier Email

User Name
User Email
Additional Comments