2-chloro-5-[5-[(E)-2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]furan-2-yl]benzoic acid

Formula:C23H17N2O4Cl Mutagenic:high Tumorigenic:high Reproductive Effective:none 2-chloro-5-[5-[(E)-2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]furan-2-yl]benzoic acid is a drug-like molecule.

MolName	2-chloro-5-[5-[(E)-2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]furan-2-yl]benzoic acid
MolecularFormula	C23H17N2O4Cl
Smiles	N#C/C(/C(NCCc1ccccc1)=O)=C\c1ccc(-c(cc2)cc(C(O)=O)c2Cl)o1
InChI	InChI=1S/C23H17ClN2O4/c24-20-8-6-16(13-19(20)23(28)29)21-9-7-18(30-21)12-17(14-25)22(27)26-11-10-15-4-2-1-3-5-15/h1-9,12-13H,10-11H2,(H,26,27)(H,28,29)
InChIK	INUMJYWMIWZDDB-UHFFFAOYSA-N
TotalMolweight	420.851
Molweight	420.851
MonoisotopicMass	420.087685
CLogP	4.1578
CLogS	-5.907
H Acceptors	6
H Donors	2
TotalSurfaceArea	325.14
Relative PSA	0.24085
PolarSurfaceArea	103.33
Druglikeness	-0.17786
Mutagenic	high
Tumorigenic	high
Reproductive Effective	none
Irritant	none
Nasty Functions	twice activated DB
Shape Index	0.6
Fragments	1
Non HAtoms	30
NonCHAtoms	7
Electronegative Atoms	7
Rotatable Bond	7
Rings Closures	3
Small Rings	3
Aromatic Rings	3
Aromatic Atoms	17
Sp3Atoms	3
Symmetricatoms	2
Amides	1
AcidicOxygens	1
StereoCon

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1 - 2-chloro-5-[5-[(E)-2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]furan-2-yl]benzoic acid | 2 - 2-chloro-5-[5-[(E)-2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]furan-2-yl]benzoic acid

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