[2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)-2-cyanoprop-2-enoate

Formula:C18H10N3O5Br2Cl Mutagenic:none Tumorigenic:none Reproductive Effective:none [2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)-2-cyanoprop-2-enoate is not a drug-like molecule.

MolName	[2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)-2-cyanoprop-2-enoate
MolecularFormula	C18H10N3O5Br2Cl
Smiles	N#C/C(/C(OCC(Nc(c(Br)cc([N+]([O-])=O)c1)c1Br)=O)=O)=C\c(cc1)ccc1Cl
InChI	InChI=1S/C18H10Br2ClN3O5/c19-14-6-13(24(27)28)7-15(20)17(14)23-16(25)9-29-18(26)11(8-22)5-10-1-3-12(21)4-2-10/h1-7H,9H2,(H,23,25)
InChIK	RHAZYCMWQQBYBK-UHFFFAOYSA-N
TotalMolweight	543.554
Molweight	543.554
MonoisotopicMass	540.867571
CLogP	3.681
CLogS	-6.537
H Acceptors	8
H Donors	1
TotalSurfaceArea	326.51
Relative PSA	0.2803
PolarSurfaceArea	125.01
Druglikeness	-7.9414
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	high
Nasty Functions	twice activated DB; aromatic nitro
Shape Index	0.62069
Fragments	1
Non HAtoms	29
NonCHAtoms	11
Electronegative Atoms	11
Rotatable Bond	7
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	3
Symmetricatoms	5
Amides	1
AcidicOxygens	1
StereoCon

Click to Load Molecule:

1 - [2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)-2-cyanoprop-2-enoate | 2 - [2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)-2-cyanoprop-2-enoate

Request More Details | [2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)-2-cyanoprop-2-enoate

SKU	Product Name	Product Unit	Qty	Supplier Email

User Name
User Email
Additional Comments