[3-[(E)-3-(4-chloro-2-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] acetate

Formula:C18H12N3O5Cl Mutagenic:none Tumorigenic:none Reproductive Effective:none [3-[(E)-3-(4-chloro-2-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] acetate is a drug-like molecule.

MolName	[3-[(E)-3-(4-chloro-2-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] acetate
MolecularFormula	C18H12N3O5Cl
Smiles	CC(Oc1cccc(/C=C(/C(Nc(ccc(Cl)c2)c2[N+]([O-])=O)=O)\C#N)c1)=O
InChI	InChI=1S/C18H12ClN3O5/c1-11(23)27-15-4-2-3-12(8-15)7-13(10-20)18(24)21-16-6-5-14(19)9-17(16)22(25)26/h2-9H,1H3,(H,21,24)
InChIK	MHHINQPMNBVFSM-UHFFFAOYSA-N
TotalMolweight	385.762
Molweight	385.762
MonoisotopicMass	385.046549
CLogP	2.6594
CLogS	-5.266
H Acceptors	8
H Donors	1
TotalSurfaceArea	287.75
Relative PSA	0.31805
PolarSurfaceArea	125.01
Druglikeness	-6.87
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	high
Nasty Functions	twice activated DB; aromatic nitro
Shape Index	0.55556
Fragments	1
Non HAtoms	27
NonCHAtoms	9
Electronegative Atoms	9
Rotatable Bond	6
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	3
Amides	1
AcidicOxygens	1
StereoCon

Click to Load Molecule:

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

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

SKU	Product Name	Product Unit	Qty	Supplier Email

User Name
User Email
Additional Comments