[4-[(E)-3-(2-bromo-4-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] benzoate

Formula:C23H14N3O5Br Mutagenic:none Tumorigenic:none Reproductive Effective:none [4-[(E)-3-(2-bromo-4-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] benzoate is a drug-like molecule.

MolName	[4-[(E)-3-(2-bromo-4-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] benzoate
MolecularFormula	C23H14N3O5Br
Smiles	N#C/C(/C(Nc(ccc([N+]([O-])=O)c1)c1Br)=O)=C\c(cc1)ccc1OC(c1ccccc1)=O
InChI	InChI=1S/C23H14BrN3O5/c24-20-13-18(27(30)31)8-11-21(20)26-22(28)17(14-25)12-15-6-9-19(10-7-15)32-23(29)16-4-2-1-3-5-16/h1-13H,(H,26,28)
InChIK	QVQPABMGTLBQQU-UHFFFAOYSA-N
TotalMolweight	492.284
Molweight	492.284
MonoisotopicMass	491.011683
CLogP	4.2224
CLogS	-6.534
H Acceptors	8
H Donors	1
TotalSurfaceArea	338.46
Relative PSA	0.2704
PolarSurfaceArea	125.01
Druglikeness	-8.6514
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	twice activated DB; aromatic nitro
Shape Index	0.625
Fragments	1
Non HAtoms	32
NonCHAtoms	9
Electronegative Atoms	9
Rotatable Bond	7
Rings Closures	3
Small Rings	3
Aromatic Rings	3
Aromatic Atoms	18
Sp3Atoms	2
Symmetricatoms	4
Amides	1
AcidicOxygens	1
StereoCon

Click to Load Molecule:

1 - [4-[(E)-3-(2-bromo-4-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] benzoate | 2 - [4-[(E)-3-(2-bromo-4-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] benzoate

Request More Details | [4-[(E)-3-(2-bromo-4-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] benzoate

SKU	Product Name	Product Unit	Qty	Supplier Email

User Name
User Email
Additional Comments