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

Formula:C25H20N2O4 Mutagenic:none Tumorigenic:none Reproductive Effective:none 4-[[4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid is a drug-like molecule.

MolName	4-[[4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
MolecularFormula	C25H20N2O4
Smiles	N#C/C(/C(NCc1ccccc1)=O)=C\c(cc1)ccc1OCc(cc1)ccc1C(O)=O
InChI	InChI=1S/C25H20N2O4/c26-15-22(24(28)27-16-19-4-2-1-3-5-19)14-18-8-12-23(13-9-18)31-17-20-6-10-21(11-7-20)25(29)30/h1-14H,16-17H2,(H,27,28)(H,29,30)
InChIK	CPILICKJALBYDF-UHFFFAOYSA-N
TotalMolweight	412.444
Molweight	412.444
MonoisotopicMass	412.142308
CLogP	3.5309
CLogS	-4.94
H Acceptors	6
H Donors	2
TotalSurfaceArea	330.03
Relative PSA	0.22483
PolarSurfaceArea	99.42
Druglikeness	-1.533
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	twice activated DB
Shape Index	0.67742
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	6
Amides	1
AcidicOxygens	1
StereoCon

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