2-[5-[(E)-3-(3-chloroanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid

Formula:C21H13N2O4Cl Mutagenic:high Tumorigenic:high Reproductive Effective:high 2-[5-[(E)-3-(3-chloroanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid is a drug-like molecule.

MolName	2-[5-[(E)-3-(3-chloroanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
MolecularFormula	C21H13N2O4Cl
Smiles	N#C/C(/C(Nc1cccc(Cl)c1)=O)=C\c1ccc(-c(cccc2)c2C(O)=O)o1
InChI	InChI=1S/C21H13ClN2O4/c22-14-4-3-5-15(11-14)24-20(25)13(12-23)10-16-8-9-19(28-16)17-6-1-2-7-18(17)21(26)27/h1-11H,(H,24,25)(H,26,27)
InChIK	QOBMSEIBKALFQE-UHFFFAOYSA-N
TotalMolweight	392.797
Molweight	392.797
MonoisotopicMass	392.056385
CLogP	4.0183
CLogS	-5.979
H Acceptors	6
H Donors	2
TotalSurfaceArea	297.62
Relative PSA	0.26312
PolarSurfaceArea	103.33
Druglikeness	-0.74551
Mutagenic	high
Tumorigenic	high
Reproductive Effective	high
Irritant	high
Nasty Functions	twice activated DB
Shape Index	0.53571
Fragments	1
Non HAtoms	28
NonCHAtoms	7
Electronegative Atoms	7
Rotatable Bond	5
Rings Closures	3
Small Rings	3
Aromatic Rings	3
Aromatic Atoms	17
Sp3Atoms	1
Amides	1
AcidicOxygens	1
StereoCon

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