4-chloro-3-[5-[(E)-2-cyano-3-(3,4-dichloroanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid

Formula:C21H11N2O4Cl3 Mutagenic:high Tumorigenic:high Reproductive Effective:none 4-chloro-3-[5-[(E)-2-cyano-3-(3,4-dichloroanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid is not a drug-like molecule.

MolName	4-chloro-3-[5-[(E)-2-cyano-3-(3,4-dichloroanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
MolecularFormula	C21H11N2O4Cl3
Smiles	N#C/C(/C(Nc(cc1)cc(Cl)c1Cl)=O)=C\c1ccc(-c(cc(cc2)C(O)=O)c2Cl)o1
InChI	InChI=1S/C21H11Cl3N2O4/c22-16-4-1-11(21(28)29)8-15(16)19-6-3-14(30-19)7-12(10-25)20(27)26-13-2-5-17(23)18(24)9-13/h1-9H,(H,26,27)(H,28,29)
InChIK	LSULTPMAJBIVDX-UHFFFAOYSA-N
TotalMolweight	461.687
Molweight	461.687
MonoisotopicMass	459.978439
CLogP	5.2303
CLogS	-7.451
H Acceptors	6
H Donors	2
TotalSurfaceArea	328.46
Relative PSA	0.23842
PolarSurfaceArea	103.33
Druglikeness	-0.74551
Mutagenic	high
Tumorigenic	high
Reproductive Effective	none
Irritant	none
Nasty Functions	twice activated DB
Shape Index	0.56667
Fragments	1
Non HAtoms	30
NonCHAtoms	9
Electronegative Atoms	9
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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