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

Formula:C18H13N2O3 Mutagenic:none Tumorigenic:none Reproductive Effective:none 4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]benzoate is a drug-like molecule.

MolName	4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]benzoate
MolecularFormula	C18H13N2O3
Smiles	N#C/C(/C(NCc1ccccc1)=O)=C\c(cc1)ccc1C([O-])=O
InChI	InChI=1S/C18H14N2O3/c19-11-16(10-13-6-8-15(9-7-13)18(22)23)17(21)20-12-14-4-2-1-3-5-14/h1-10H,12H2,(H,20,21)(H,22,23)/p-1
InChIK	XQRIOKWYYJUPAX-UHFFFAOYSA-M
TotalMolweight	305.312
Molweight	305.312
MonoisotopicMass	305.092618
CLogP	0.1068
CLogS	-3.599
H Acceptors	5
H Donors	1
TotalSurfaceArea	247.69
Relative PSA	0.26396
PolarSurfaceArea	93.02
Druglikeness	-1.1878
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	twice activated DB
Shape Index	0.65217
Fragments	1
Non HAtoms	23
NonCHAtoms	5
Electronegative Atoms	5
Rotatable Bond	5
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	2
Symmetricatoms	4
Amides	1
AcidicOxygens	1
StereoCon

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