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

Formula:C18H12N3O6 Mutagenic:none Tumorigenic:none Reproductive Effective:none 2-[4-[(E)-2-cyano-3-(3-nitroanilino)-3-oxoprop-1-enyl]phenoxy]acetate is a drug-like molecule.

MolName	2-[4-[(E)-2-cyano-3-(3-nitroanilino)-3-oxoprop-1-enyl]phenoxy]acetate
MolecularFormula	C18H12N3O6
Smiles	N#C/C(/C(Nc1cccc([N+]([O-])=O)c1)=O)=C\c(cc1)ccc1OCC([O-])=O
InChI	InChI=1S/C18H13N3O6/c19-10-13(8-12-4-6-16(7-5-12)27-11-17(22)23)18(24)20-14-2-1-3-15(9-14)21(25)26/h1-9H,11H2,(H,20,24)(H,22,23)/p-1
InChIK	KNMWFOOMSUYCJF-UHFFFAOYSA-M
TotalMolweight	366.308
Molweight	366.308
MonoisotopicMass	366.072612
CLogP	-0.9493
CLogS	-4.023
H Acceptors	9
H Donors	1
TotalSurfaceArea	281.36
Relative PSA	0.37603
PolarSurfaceArea	148.07
Druglikeness	-6.6316
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	twice activated DB; aromatic nitro
Shape Index	0.62963
Fragments	1
Non HAtoms	27
NonCHAtoms	9
Electronegative Atoms	9
Rotatable Bond	7
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	4
Symmetricatoms	2
Amides	1
AcidicOxygens	2
StereoCon

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

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