2-chloro-4-[5-[(Z)-2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]furan-2-yl]benzoic acid

Formula:C20H17N2O5Cl Mutagenic:high Tumorigenic:high Reproductive Effective:none 2-chloro-4-[5-[(Z)-2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]furan-2-yl]benzoic acid is a drug-like molecule.

MolName	2-chloro-4-[5-[(Z)-2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]furan-2-yl]benzoic acid
MolecularFormula	C20H17N2O5Cl
Smiles	N#C/C(/C(NCC1OCCC1)=O)=C/c1ccc(-c(cc2)cc(Cl)c2C(O)=O)o1
InChI	InChI=1S/C20H17ClN2O5/c21-17-9-12(3-5-16(17)20(25)26)18-6-4-14(28-18)8-13(10-22)19(24)23-11-15-2-1-7-27-15/h3-6,8-9,15H,1-2,7,11H2,(H,23,24)(H,25,26)/t15-/m1/s1
InChIK	UXWODVQNIBTBKL-OAHLLOKOSA-N
TotalMolweight	400.817
Molweight	400.817
MonoisotopicMass	400.0826
CLogP	2.6094
CLogS	-5.157
H Acceptors	7
H Donors	2
TotalSurfaceArea	301.9
Relative PSA	0.29251
PolarSurfaceArea	112.56
Druglikeness	-1.6721
Mutagenic	high
Tumorigenic	high
Reproductive Effective	none
Irritant	none
Nasty Functions	twice activated DB
Shape Index	0.60714
Fragments	1
Non HAtoms	28
NonCHAtoms	8
Electronegative Atoms	8
StereoCenters	1
Rotatable Bond	6
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	11
Sp3Atoms	7
Amides	1
AcidicOxygens	1
StereoCon	racemate

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