3-[[4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoate

Formula:C25H19N2O4 Mutagenic:none Tumorigenic:none Reproductive Effective:none 3-[[4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoate is a drug-like molecule.

MolName	3-[[4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
MolecularFormula	C25H19N2O4
Smiles	N#C/C(/C(NCc1ccccc1)=O)=C\c(cc1)ccc1OCc1cccc(C([O-])=O)c1
InChI	InChI=1S/C25H20N2O4/c26-15-22(24(28)27-16-19-5-2-1-3-6-19)13-18-9-11-23(12-10-18)31-17-20-7-4-8-21(14-20)25(29)30/h1-14H,16-17H2,(H,27,28)(H,29,30)/p-1
InChIK	CUKONOKRZOUROS-UHFFFAOYSA-M
TotalMolweight	411.436
Molweight	411.436
MonoisotopicMass	411.134483
CLogP	1.4549
CLogS	-4.94
H Acceptors	6
H Donors	1
TotalSurfaceArea	331.21
Relative PSA	0.22759
PolarSurfaceArea	102.25
Druglikeness	-1.3571
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	twice activated DB
Shape Index	0.64516
Fragments	1
Non HAtoms	31
NonCHAtoms	6
Electronegative Atoms	6
Rotatable Bond	8
Rings Closures	3
Small Rings	3
Aromatic Rings	3
Aromatic Atoms	18
Sp3Atoms	4
Symmetricatoms	4
Amides	1
AcidicOxygens	1
StereoCon

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