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

Formula:C18H12N2O4Br Mutagenic:none Tumorigenic:none Reproductive Effective:none 2-[4-[(E)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetate is a drug-like molecule.

MolName	2-[4-[(E)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetate
MolecularFormula	C18H12N2O4Br
Smiles	N#C/C(/C(Nc1cccc(Br)c1)=O)=C\c(cc1)ccc1OCC([O-])=O
InChI	InChI=1S/C18H13BrN2O4/c19-14-2-1-3-15(9-14)21-18(24)13(10-20)8-12-4-6-16(7-5-12)25-11-17(22)23/h1-9H,11H2,(H,21,24)(H,22,23)/p-1
InChIK	ZWYBUFCDOWVJRI-UHFFFAOYSA-M
TotalMolweight	400.207
Molweight	400.207
MonoisotopicMass	398.998044
CLogP	0.6975
CLogS	-4.397
H Acceptors	6
H Donors	1
TotalSurfaceArea	276.32
Relative PSA	0.2728
PolarSurfaceArea	102.25
Druglikeness	-3.4057
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	twice activated DB
Shape Index	0.64
Fragments	1
Non HAtoms	25
NonCHAtoms	7
Electronegative Atoms	7
Rotatable Bond	6
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	3
Symmetricatoms	2
Amides	1
AcidicOxygens	1
StereoCon

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